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Showing metabocard for (3-Methyl-2-butenyl)-benzene (HMDB0061808)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:54:59 UTC
Update Date2022-03-07 03:17:47 UTC
HMDB IDHMDB0061808
Secondary Accession Numbers
  • HMDB61808
Metabolite Identification
Common Name(3-Methyl-2-butenyl)-benzene
Description(3-Methyl-2-butenyl)-benzene belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene (3-Methyl-2-butenyl)-benzene is possibly neutral.
Structure
Data?1563866234
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061808 ((3-Methyl-2-butenyl)-benzene)


  Mrv0541 10081412302D          

 11 11  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0061808 ((3-Methyl-2-butenyl)-benzene)

HMDB0061808
     RDKit          3D
(3-Methyl-2-butenyl)-benzene
 25 25  0  0  0  0  0  0  0  0999 V2000
   -2.4967    1.1904    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -0.2592    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149   -1.1608    0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361   -0.7620   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406    0.1669   -1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301    0.1252   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772    0.9847    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7252    0.9745    1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576    0.0643    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3529   -0.8213   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0901   -0.7679   -1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465    1.4296    0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941    1.7985    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068    1.4989   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352   -2.2201    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1779   -0.9523    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899   -0.9880    1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234   -1.8256   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893    1.2110   -1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017   -0.0912   -2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299    1.6819    0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763    1.6692    1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    0.0448    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1031   -1.5248   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800   -1.4666   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
M  END
Download

3D SDF for HMDB0061808 ((3-Methyl-2-butenyl)-benzene)


  Mrv0541 10081412302D          

 11 11  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061808

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14/c1-10(2)8-9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3

> <INCHI_KEY>
XGADZHWYGCKKJF-UHFFFAOYSA-N

> <FORMULA>
C11H14

> <MOLECULAR_WEIGHT>
146.2289

> <EXACT_MASS>
146.109550448

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.324957474734532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-methylbut-2-en-1-yl)benzene

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
3.701812815333333

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
50.3008

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-methylbut-2-en-1-yl)benzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0061808 ((3-Methyl-2-butenyl)-benzene)

HMDB0061808
     RDKit          3D
(3-Methyl-2-butenyl)-benzene
 25 25  0  0  0  0  0  0  0  0999 V2000
   -2.4967    1.1904    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -0.2592    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149   -1.1608    0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361   -0.7620   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406    0.1669   -1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301    0.1252   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772    0.9847    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7252    0.9745    1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576    0.0643    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3529   -0.8213   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0901   -0.7679   -1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465    1.4296    0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941    1.7985    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068    1.4989   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352   -2.2201    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1779   -0.9523    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899   -0.9880    1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234   -1.8256   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893    1.2110   -1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017   -0.0912   -2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299    1.6819    0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763    1.6692    1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    0.0448    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1031   -1.5248   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800   -1.4666   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
M  END
Download

PDB for HMDB0061808 ((3-Methyl-2-butenyl)-benzene)

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         0                                  
HETATM    1  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   11                                                       
CONECT    7    5   11                                                       
CONECT    8    9   10                                                       
CONECT    9    8   11                                                       
CONECT   10    1    2    8                                                  
CONECT   11    6    7    9                                                  
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0061808 ((3-Methyl-2-butenyl)-benzene)

COMPND    HMDB0061808
HETATM    1  C1  UNL     1      -2.497   1.190   0.019  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.210  -0.259   0.125  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.115  -1.161   0.875  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.136  -0.762  -0.453  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.241   0.167  -1.203  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.130   0.125  -0.580  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.477   0.985   0.443  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.725   0.975   1.037  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.658   0.064   0.584  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.353  -0.821  -0.444  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.090  -0.768  -1.003  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.447   1.430   0.580  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.694   1.799   0.517  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.607   1.499  -1.054  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.935  -2.220   0.671  1.00  0.00           H  
HETATM   16  H5  UNL     1      -4.178  -0.952   0.574  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.990  -0.988   1.964  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.923  -1.826  -0.377  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.589   1.211  -1.092  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.202  -0.091  -2.271  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.730   1.682   0.774  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.976   1.669   1.850  1.00  0.00           H  
HETATM   23  H12 UNL     1       4.641   0.045   1.041  1.00  0.00           H  
HETATM   24  H13 UNL     1       4.103  -1.525  -0.780  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.880  -1.467  -1.799  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4    4
CONECT    3   15   16   17
CONECT    4    5   18
CONECT    5    6   19   20
CONECT    6    7    7   11
CONECT    7    8   21
CONECT    8    9    9   22
CONECT    9   10   23
CONECT   10   11   11   24
CONECT   11   25
END
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SMILES for HMDB0061808 ((3-Methyl-2-butenyl)-benzene)

CC(C)=CCC1=CC=CC=C1
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INCHI for HMDB0061808 ((3-Methyl-2-butenyl)-benzene)

InChI=1S/C11H14/c1-10(2)8-9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC11H14
Average Molecular Weight146.2289
Monoisotopic Molecular Weight146.109550448
IUPAC Name(3-methylbut-2-en-1-yl)benzene
Traditional Name(3-methylbut-2-en-1-yl)benzene
CAS Registry NumberNot Available
SMILES
CC(C)=CCC1=CC=CC=C1
InChI Identifier
InChI=1S/C11H14/c1-10(2)8-9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChI KeyXGADZHWYGCKKJF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Aromatic hydrocarbon
  • Branched unsaturated hydrocarbon
  • Cyclic olefin
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
logP4.32ALOGPS
logP3.7ChemAxon
logS-3.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity50.3 m³·mol⁻¹ChemAxon
Polarizability18.32 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+134.49531661259
DarkChem[M-H]-130.29931661259
DeepCCS[M+H]+133.37430932474
DeepCCS[M-H]-129.73730932474
DeepCCS[M-2H]-167.09130932474
DeepCCS[M+Na]+142.54330932474
AllCCS[M+H]+127.432859911
AllCCS[M+H-H2O]+122.832859911
AllCCS[M+NH4]+131.832859911
AllCCS[M+Na]+133.032859911
AllCCS[M-H]-129.832859911
AllCCS[M+Na-2H]-131.032859911
AllCCS[M+HCOO]-132.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.7.78 minutes32390414
Predicted by Siyang on May 30, 202217.4813 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.3 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2476.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid657.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid252.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid425.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid280.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid649.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid674.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)98.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1516.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid656.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1303.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid514.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid516.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate486.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA486.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water24.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(3-Methyl-2-butenyl)-benzeneCC(C)=CCC1=CC=CC=C11583.6Standard polar33892256
(3-Methyl-2-butenyl)-benzeneCC(C)=CCC1=CC=CC=C11145.0Standard non polar33892256
(3-Methyl-2-butenyl)-benzeneCC(C)=CCC1=CC=CC=C11156.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (3-Methyl-2-butenyl)-benzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9700000000-8326d4a54f2e387156c02017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3-Methyl-2-butenyl)-benzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3-Methyl-2-butenyl)-benzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Methyl-2-butenyl)-benzene 10V, Positive-QTOFsplash10-0002-1900000000-107acaf395ccd9cf5e742017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Methyl-2-butenyl)-benzene 20V, Positive-QTOFsplash10-0a4m-9500000000-07ddf53e75d793e050ce2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Methyl-2-butenyl)-benzene 40V, Positive-QTOFsplash10-0aou-9000000000-d31cf8199ff55b1bc40d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Methyl-2-butenyl)-benzene 10V, Negative-QTOFsplash10-0002-0900000000-14ff0942119d750690c02017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Methyl-2-butenyl)-benzene 20V, Negative-QTOFsplash10-0002-0900000000-ae4aafd02180df5d81372017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Methyl-2-butenyl)-benzene 40V, Negative-QTOFsplash10-004j-2900000000-92d4027a80b689c7fd332017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Methyl-2-butenyl)-benzene 10V, Negative-QTOFsplash10-0002-0900000000-4c1a1bab10533275b3502021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Methyl-2-butenyl)-benzene 20V, Negative-QTOFsplash10-0002-0900000000-d49d77df99e1c97b3e182021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Methyl-2-butenyl)-benzene 40V, Negative-QTOFsplash10-004i-9600000000-e81ca2fc3b083de6bc8e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Methyl-2-butenyl)-benzene 10V, Positive-QTOFsplash10-0006-9000000000-3fe661097cd4c1ed1a9d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Methyl-2-butenyl)-benzene 20V, Positive-QTOFsplash10-0006-9200000000-5f0cfbe6dcf54e15cec42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Methyl-2-butenyl)-benzene 40V, Positive-QTOFsplash10-004l-9100000000-b8e6887aca53216504562021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20572
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Kumazawa T, Takami H, Kishibayashi N, Ishii A, Nagahara Y, Hirayama N, Obase H: (E)-4-(2-[[3-(indol-5-yl)-1-oxo-2-butenyl]amino]phenoxy)butyric acid derivatives: a new class of steroid 5 alpha-reductase inhibitors in the rat prostate. 1. J Med Chem. 1995 Jul 21;38(15):2887-92. [PubMed:7636849 ]
  2. Lee MR, Jeng J, Hsiang WS, Hwang BH: Determination of pyrolysis products of smoked methamphetamine mixed with tobacco by tandem mass spectrometry. J Anal Toxicol. 1999 Jan-Feb;23(1):41-5. [PubMed:10022208 ]
  3. Hashem FA, Wahba HE: Isothiocyanates in myrosinase treated herb extract of Cleome chrysantha decne. and their antimicrobial activities. Phytother Res. 2000 Jun;14(4):284-7. [PubMed:10861975 ]
  4. Stulgies B, Prinz P, Magull J, Rauch K, Meindl K, Ruhl S, de Meijere A: Six- and eightfold palladium-catalyzed cross-coupling reactions of hexa- and octabromoarenes. Chemistry. 2004 Dec 17;11(1):308-20. [PubMed:15551314 ]
  5. Gibbons S, Moser E, Hausmann S, Stavri M, Smith E, Clennett C: An anti-staphylococcal acylphloroglucinol from Hypericum foliosum. Phytochemistry. 2005 Jun;66(12):1472-5. [PubMed:15921710 ]
  6. Matsui T, Ito C, Itoigawa M, Okada T, Furukawa H: Anti-inflammatory activity of phenylpropanoids and phytoquinoids from Illicium species in RBL-2H3 cells. Planta Med. 2007 Jun;73(7):662-5. Epub 2007 May 31. [PubMed:17538871 ]
  7. Fun HK, Maneerat W, Laphookhieo S, Chantrapromma S: Indizoline. Acta Crystallogr Sect E Struct Rep Online. 2009 Sep 19;65(Pt 10):o2497-8. doi: 10.1107/S1600536809036915. [PubMed:21577947 ]
  8. Gao J, Leon F, Radwan MM, Dale OR, Husni AS, Manly SP, Lupien S, Wang X, Hill RA, Dugan FM, Cutler HG, Cutler SJ: Benzyl derivatives with in vitro binding affinity for human opioid and cannabinoid receptors from the fungus Eurotium repens. J Nat Prod. 2011 Jul 22;74(7):1636-9. doi: 10.1021/np200147c. Epub 2011 Jun 13. [PubMed:21667972 ]