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Showing metabocard for 2,4-Dimethyl-2-pentene (HMDB0061895)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:56:49 UTC
Update Date2022-03-07 03:17:49 UTC
HMDB IDHMDB0061895
Secondary Accession Numbers
  • HMDB61895
Metabolite Identification
Common Name2,4-Dimethyl-2-pentene
Description2,4-Dimethyl-2-pentene belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. 2,4-Dimethyl-2-pentene is possibly neutral.
Structure
Data?1563866244
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061895 (2,4-Dimethyl-2-pentene)


  Mrv0541 10081412342D          

  7  6  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
M  END
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3D MOL for HMDB0061895 (2,4-Dimethyl-2-pentene)

HMDB0061895
     RDKit          3D
2,4-Dimethyl-2-pentene
 21 20  0  0  0  0  0  0  0  0999 V2000
    2.4066    1.0853   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3331    0.2134   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915   -1.0441    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719    0.5239   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588   -0.3166    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988   -0.6876   -0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658    0.4963    1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022    0.4722   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351    1.9342    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0696    1.4807   -1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657   -1.0556    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003   -1.9367    0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   -1.2079    0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648    1.4690   -0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727   -1.2266    0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705   -0.0323   -1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0684   -0.5915   -0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8857   -1.7609   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413   -0.1428    1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258    1.1445    1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5198    1.1833    0.5967 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
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
M  END
Download

3D SDF for HMDB0061895 (2,4-Dimethyl-2-pentene)


  Mrv0541 10081412342D          

  7  6  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061895

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14/c1-6(2)5-7(3)4/h5-6H,1-4H3

> <INCHI_KEY>
VVCFYASOGFVJFN-UHFFFAOYSA-N

> <FORMULA>
C7H14

> <MOLECULAR_WEIGHT>
98.1861

> <EXACT_MASS>
98.109550448

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
13.289223713530273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dimethylpent-2-ene

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
2.855027939

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
34.754400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-pentene, 2,4-dimethyl-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0061895 (2,4-Dimethyl-2-pentene)

HMDB0061895
     RDKit          3D
2,4-Dimethyl-2-pentene
 21 20  0  0  0  0  0  0  0  0999 V2000
    2.4066    1.0853   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3331    0.2134   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915   -1.0441    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719    0.5239   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588   -0.3166    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988   -0.6876   -0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658    0.4963    1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022    0.4722   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351    1.9342    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0696    1.4807   -1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657   -1.0556    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003   -1.9367    0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   -1.2079    0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648    1.4690   -0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727   -1.2266    0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705   -0.0323   -1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0684   -0.5915   -0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8857   -1.7609   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413   -0.1428    1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258    1.1445    1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5198    1.1833    0.5967 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
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
M  END
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PDB for HMDB0061895 (2,4-Dimethyl-2-pentene)

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       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    7                                                            
CONECT    5    6    7                                                       
CONECT    6    1    2    5                                                  
CONECT    7    3    4    5                                                  
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0061895 (2,4-Dimethyl-2-pentene)

COMPND    HMDB0061895
HETATM    1  C1  UNL     1       2.407   1.085  -0.633  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.333   0.213  -0.143  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.692  -1.044   0.534  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.072   0.524  -0.291  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.059  -0.317   0.183  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.999  -0.688  -0.946  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.866   0.496   1.174  1.00  0.00           C  
HETATM    8  H1  UNL     1       3.302   0.472  -0.861  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.635   1.934   0.036  1.00  0.00           H  
HETATM   10  H3  UNL     1       2.070   1.481  -1.637  1.00  0.00           H  
HETATM   11  H4  UNL     1       1.366  -1.056   1.610  1.00  0.00           H  
HETATM   12  H5  UNL     1       1.200  -1.937   0.047  1.00  0.00           H  
HETATM   13  H6  UNL     1       2.796  -1.208   0.562  1.00  0.00           H  
HETATM   14  H7  UNL     1      -0.165   1.469  -0.800  1.00  0.00           H  
HETATM   15  H8  UNL     1      -0.673  -1.227   0.678  1.00  0.00           H  
HETATM   16  H9  UNL     1      -1.871  -0.032  -1.828  1.00  0.00           H  
HETATM   17  H10 UNL     1      -3.068  -0.592  -0.623  1.00  0.00           H  
HETATM   18  H11 UNL     1      -1.886  -1.761  -1.245  1.00  0.00           H  
HETATM   19  H12 UNL     1      -2.541  -0.143   1.780  1.00  0.00           H  
HETATM   20  H13 UNL     1      -1.226   1.144   1.806  1.00  0.00           H  
HETATM   21  H14 UNL     1      -2.520   1.183   0.597  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    4    4
CONECT    3   11   12   13
CONECT    4    5   14
CONECT    5    6    7   15
CONECT    6   16   17   18
CONECT    7   19   20   21
END
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SMILES for HMDB0061895 (2,4-Dimethyl-2-pentene)

CC(C)C=C(C)C
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INCHI for HMDB0061895 (2,4-Dimethyl-2-pentene)

InChI=1S/C7H14/c1-6(2)5-7(3)4/h5-6H,1-4H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC7H14
Average Molecular Weight98.1861
Monoisotopic Molecular Weight98.109550448
IUPAC Name2,4-dimethylpent-2-ene
Traditional Name2-pentene, 2,4-dimethyl-
CAS Registry NumberNot Available
SMILES
CC(C)C=C(C)C
InChI Identifier
InChI=1S/C7H14/c1-6(2)5-7(3)4/h5-6H,1-4H3
InChI KeyVVCFYASOGFVJFN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassBranched unsaturated hydrocarbons
Direct ParentBranched unsaturated hydrocarbons
Alternative Parents
Substituents
  • Branched unsaturated hydrocarbon
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Alkene
  • Acyclic olefin
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility1.56 g/LALOGPS
logP3.54ALOGPS
logP2.86ChemAxon
logS-1.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.75 m³·mol⁻¹ChemAxon
Polarizability13.29 ųChemAxon
Number of Rings0ChemAxon
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]+121.76231661259
DarkChem[M-H]-117.38931661259
DeepCCS[M+H]+128.16530932474
DeepCCS[M-H]-125.94430932474
DeepCCS[M-2H]-161.85930932474
DeepCCS[M+Na]+136.7330932474
AllCCS[M+H]+121.232859911
AllCCS[M+H-H2O]+116.832859911
AllCCS[M+NH4]+125.332859911
AllCCS[M+Na]+126.432859911
AllCCS[M-H]-125.632859911
AllCCS[M+Na-2H]-129.532859911
AllCCS[M+HCOO]-133.932859911

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, 2022.4.84 minutes32390414
Predicted by Siyang on May 30, 202216.9359 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.28 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2159.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid672.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid244.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid426.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid150.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid597.4 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 Acid682.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)157.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1229.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid519.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1227.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid454.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid429.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate527.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA534.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water67.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4-Dimethyl-2-penteneCC(C)C=C(C)C764.4Standard polar33892256
2,4-Dimethyl-2-penteneCC(C)C=C(C)C640.3Standard non polar33892256
2,4-Dimethyl-2-penteneCC(C)C=C(C)C641.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dimethyl-2-pentene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a5d-9000000000-fbc103b29614406b3dda2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dimethyl-2-pentene 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 - 2,4-Dimethyl-2-pentene 10V, Positive-QTOFsplash10-0002-9000000000-546d9d4b6abd736fa6712017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-2-pentene 20V, Positive-QTOFsplash10-0002-9000000000-af2de61eb08164e828b32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-2-pentene 40V, Positive-QTOFsplash10-05ng-9000000000-0c76fbcd1d586f79f4882017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-2-pentene 10V, Negative-QTOFsplash10-0002-9000000000-053f5ef62d78f2e0bd172017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-2-pentene 20V, Negative-QTOFsplash10-0002-9000000000-19a9be62f7235e62ca8f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-2-pentene 40V, Negative-QTOFsplash10-000t-9000000000-a99d2a456a5ed4d4dd692017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-2-pentene 10V, Negative-QTOFsplash10-0002-9000000000-ab2d4bc3d9a1e9fe228e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-2-pentene 20V, Negative-QTOFsplash10-0002-9000000000-ab2d4bc3d9a1e9fe228e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-2-pentene 40V, Negative-QTOFsplash10-0159-9000000000-1d90dda32251aefc36e22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-2-pentene 10V, Positive-QTOFsplash10-0007-9000000000-a9d3dbf1352cbe031e1f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-2-pentene 20V, Positive-QTOFsplash10-0a4i-9000000000-c24fb43c6e9b4caea5d82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-2-pentene 40V, Positive-QTOFsplash10-052f-9000000000-f9ec92bd00e16260bd582021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 Compound12260
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. Ligor T, Ligor M, Amann A, Ager C, Bachler M, Dzien A, Buszewski B: The analysis of healthy volunteers' exhaled breath by the use of solid-phase microextraction and GC-MS. J Breath Res. 2008 Dec;2(4):046006. doi: 10.1088/1752-7155/2/4/046006. Epub 2008 Oct 15. [PubMed:21386193 ]
  2. Kemp DS, Fotouhi N, Boyd JG, Carey RI, Ashton C, Hoare J: Practical preparation and deblocking conditions for N-alpha-(2-(p-biphenylyl)-2-propyloxycarbonyl)-amino acid (N-a-Bpoc-Xxx-OH) derivatives. Int J Pept Protein Res. 1988 Apr;31(4):359-72. [PubMed:3391743 ]
  3. Villiers C, Ephritikhine M: Reactions of aliphatic ketones R2CO (R=Me, Et, iPr and tBu) with the MCI4/Li(Hg) system (M=U or Ti): mechanistic analogies between the McMurry, Wittig, and Clemmensen reactions. Chemistry. 2001 Jul 16;7(14):3043-51. [PubMed:11495431 ]
  4. Singleton DA, Hang C, Szymanski MJ, Meyer MP, Leach AG, Kuwata KT, Chen JS, Greer A, Foote CS, Houk KN: Mechanism of ene reactions of singlet oxygen. A two-step no-intermediate mechanism. J Am Chem Soc. 2003 Feb 5;125(5):1319-28. [PubMed:12553834 ]
  5. Yan FL, Wang AX, Jia ZJ: Three new polymeric isopropenyl benzofurans from Ligularia stenocephala. Pharmazie. 2005 Feb;60(2):155-9. [PubMed:15739908 ]
  6. Suzuki Y, Yasumoto T, Mashima K, Okuda J: Hafnocene catalysts for selective propylene oligomerization: efficient synthesis of 4-methyl-1-pentene by beta-methyl transfer. J Am Chem Soc. 2006 Oct 4;128(39):13017-25. [PubMed:17002399 ]
  7. Sauriol F, Sonnenberg JF, Chadder SJ, Dunlop-Briere AF, Baird MC, Budzelaar PH: Remarkable reactions and intermediates in titanocene(IV) chemistry: migratory insertion reactions of 2,2-disubstituted-1-alkenes, intramolecular 1,5-sigma bond metathesis via epsilon-agostic interactions, and a rare example of a beta-agostic alkyltitanocene complex. J Am Chem Soc. 2010 Sep 29;132(38):13357-70. doi: 10.1021/ja104526v. [PubMed:20812708 ]
  8. Youn K, Kim JY, Yeo H, Yun EY, Hwang JS, Jun M: Fatty Acid and Volatile Oil Compositions of Allomyrina dichotoma Larvae. Prev Nutr Food Sci. 2012 Dec;17(4):310-4. doi: 10.3746/pnf.2012.17.4.310. [PubMed:24471102 ]
  9. Wikipedia [Link]