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Showing metabocard for Benzyl ethyl ketone (HMDB0302410)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 17:34:27 UTC
Update Date2021-09-23 17:34:27 UTC
HMDB IDHMDB0302410
Secondary Accession NumbersNone
Metabolite Identification
Common NameBenzyl ethyl ketone
DescriptionBenzyl ethyl ketone, also known as 1-phenyl-2-butanone, belongs to benzene and substituted derivatives class of compounds. Those are aromatic compounds containing one monocyclic ring system consisting of benzene. Benzyl ethyl ketone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Benzyl ethyl ketone can be found in tea, which makes benzyl ethyl ketone a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302410 (Benzyl ethyl ketone)


  Mrv0541 02241221082D          

 11 11  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 O   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
    0.7145    1.2375    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
    1.4289    0.0000    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
    0.0000    0.0000    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
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3D MOL for HMDB0302410 (Benzyl ethyl ketone)

HMDB0302410
     RDKit          3D
Benzyl ethyl ketone
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.6176    0.3059    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6867   -0.5799    0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639   -0.1892    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755    0.8269    1.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4065   -1.0659   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801   -0.5450   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422    0.3201   -1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6203    0.8196   -1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110    0.4645   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -0.4026    0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711   -0.8950    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5243   -0.2626   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384    1.1865    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1341    0.6288   -0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9017   -1.6222    0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9719   -0.4091    1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498   -2.1059    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612   -1.0664   -1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997    0.6199   -1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387    1.4838   -2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6187    0.8548   -0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448   -0.6737    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431   -1.5682    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  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
  2 15  1  0
  2 16  1  0
  5 17  1  0
  5 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
M  END
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3D SDF for HMDB0302410 (Benzyl ethyl ketone)


  Mrv0541 02241221082D          

 11 11  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 O   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
    0.7145    1.2375    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
    1.4289    0.0000    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
    0.0000    0.0000    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302410

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O/c1-2-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

> <INCHI_KEY>
GKDLTXYXODKDEA-UHFFFAOYSA-N

> <FORMULA>
C10H12O

> <MOLECULAR_WEIGHT>
148.2017

> <EXACT_MASS>
148.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.840531382258625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-phenylbutan-2-one

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.6411554749999997

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.780754051775073

> <JCHEM_PKA_STRONGEST_BASIC>
-7.430162095472065

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
45.5436

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-phenyl-2-butanone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302410 (Benzyl ethyl ketone)

HMDB0302410
     RDKit          3D
Benzyl ethyl ketone
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.6176    0.3059    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6867   -0.5799    0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639   -0.1892    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755    0.8269    1.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4065   -1.0659   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801   -0.5450   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422    0.3201   -1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6203    0.8196   -1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110    0.4645   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -0.4026    0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711   -0.8950    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5243   -0.2626   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384    1.1865    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1341    0.6288   -0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9017   -1.6222    0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9719   -0.4091    1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498   -2.1059    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612   -1.0664   -1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997    0.6199   -1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387    1.4838   -2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6187    0.8548   -0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448   -0.6737    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431   -1.5682    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  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
  2 15  1  0
  2 16  1  0
  5 17  1  0
  5 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
M  END
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PDB for HMDB0302410 (Benzyl ethyl ketone)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    2   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0302410 (Benzyl ethyl ketone)

COMPND    HMDB0302410
HETATM    1  C1  UNL     1      -3.618   0.306   0.093  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.687  -0.580   0.900  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.264  -0.189   0.698  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.875   0.827   1.228  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.407  -1.066  -0.140  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.980  -0.545  -0.247  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.342   0.320  -1.256  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.620   0.820  -1.380  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.611   0.465  -0.478  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.262  -0.403   0.539  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.971  -0.895   0.649  1.00  0.00           C  
HETATM   12  H1  UNL     1      -4.524  -0.263  -0.132  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.938   1.187   0.707  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.134   0.629  -0.849  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.902  -1.622   0.655  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.972  -0.409   1.974  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.450  -2.106   0.231  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.861  -1.066  -1.162  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.600   0.620  -1.975  1.00  0.00           H  
HETATM   20  H9  UNL     1       2.839   1.484  -2.179  1.00  0.00           H  
HETATM   21  H10 UNL     1       4.619   0.855  -0.573  1.00  0.00           H  
HETATM   22  H11 UNL     1       4.045  -0.674   1.239  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.743  -1.568   1.456  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4    4    5
CONECT    5    6   17   18
CONECT    6    7    7   11
CONECT    7    8   19
CONECT    8    9    9   20
CONECT    9   10   21
CONECT   10   11   11   22
CONECT   11   23
END
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SMILES for HMDB0302410 (Benzyl ethyl ketone)

CCC(=O)CC1=CC=CC=C1
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INCHI for HMDB0302410 (Benzyl ethyl ketone)

InChI=1S/C10H12O/c1-2-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Phenyl-2-butanoneMeSH
Chemical FormulaC10H12O
Average Molecular Weight148.2017
Monoisotopic Molecular Weight148.088815006
IUPAC Name1-phenylbutan-2-one
Traditional Name1-phenyl-2-butanone
CAS Registry NumberNot Available
SMILES
CCC(=O)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C10H12O/c1-2-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChI KeyGKDLTXYXODKDEA-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
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
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
logP2.21ALOGPS
logP2.64ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)15.78ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity45.54 m³·mol⁻¹ChemAxon
Polarizability16.84 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
AllCCS[M+H]+131.16332859911
AllCCS[M+H-H2O]+126.56232859911
AllCCS[M+Na]+136.69232859911
AllCCS[M+NH4]+135.45432859911
AllCCS[M-H]-133.81832859911
AllCCS[M+Na-2H]-135.15632859911
AllCCS[M+HCOO]-136.69732859911
DeepCCS[M+H]+132.32930932474
DeepCCS[M-H]-128.50130932474
DeepCCS[M-2H]-165.99930932474
DeepCCS[M+Na]+141.45730932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202214.541 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.62 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2052.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid520.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid196.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid324.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid260.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid602.8 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 Acid608.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)108.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1291.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid473.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1278.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid366.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid393.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate409.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA411.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water19.6 seconds40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Benzyl ethyl ketone,1TMS,isomer #1CCC(=CC1=CC=CC=C1)O[Si](C)(C)C1434.6Semi standard non polar33892256
Benzyl ethyl ketone,1TMS,isomer #1CCC(=CC1=CC=CC=C1)O[Si](C)(C)C1419.7Standard non polar33892256
Benzyl ethyl ketone,1TMS,isomer #1CCC(=CC1=CC=CC=C1)O[Si](C)(C)C1709.2Standard polar33892256
Benzyl ethyl ketone,1TMS,isomer #2CC=C(CC1=CC=CC=C1)O[Si](C)(C)C1394.3Semi standard non polar33892256
Benzyl ethyl ketone,1TMS,isomer #2CC=C(CC1=CC=CC=C1)O[Si](C)(C)C1364.6Standard non polar33892256
Benzyl ethyl ketone,1TMS,isomer #2CC=C(CC1=CC=CC=C1)O[Si](C)(C)C1704.0Standard polar33892256
Benzyl ethyl ketone,1TBDMS,isomer #1CCC(=CC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C1686.6Semi standard non polar33892256
Benzyl ethyl ketone,1TBDMS,isomer #1CCC(=CC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C1625.9Standard non polar33892256
Benzyl ethyl ketone,1TBDMS,isomer #1CCC(=CC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C1868.4Standard polar33892256
Benzyl ethyl ketone,1TBDMS,isomer #2CC=C(CC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C1617.7Semi standard non polar33892256
Benzyl ethyl ketone,1TBDMS,isomer #2CC=C(CC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C1585.8Standard non polar33892256
Benzyl ethyl ketone,1TBDMS,isomer #2CC=C(CC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C1853.7Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl ethyl ketone 10V, Positive-QTOFsplash10-0002-1900000000-3760bcb3c7c1b3a7a6772016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl ethyl ketone 20V, Positive-QTOFsplash10-052g-9500000000-989c9939f32c0ab955452016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl ethyl ketone 40V, Positive-QTOFsplash10-052f-9000000000-fd44c02d115ab461cf8d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl ethyl ketone 10V, Negative-QTOFsplash10-0002-0900000000-0ce28051a77a373b835a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl ethyl ketone 20V, Negative-QTOFsplash10-0002-3900000000-d3bf1337dc002f0585632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl ethyl ketone 40V, Negative-QTOFsplash10-014l-9300000000-15d3e65d9fbd2ab816c02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl ethyl ketone 10V, Positive-QTOFsplash10-000w-6900000000-6fce346a35e0f8a468602021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl ethyl ketone 20V, Positive-QTOFsplash10-0006-9100000000-6ed3cd895cb87f64962e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl ethyl ketone 40V, Positive-QTOFsplash10-0006-9100000000-a696fbb23de6c8797a872021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl ethyl ketone 10V, Negative-QTOFsplash10-0006-9200000000-e215920c4b6d6ec795852021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl ethyl ketone 20V, Negative-QTOFsplash10-0006-9000000000-e62f9c08f70fb0fbb5282021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl ethyl ketone 40V, Negative-QTOFsplash10-0006-9000000000-dc0c3055a6f36d0283f92021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB004444
KNApSAcK IDNot Available
Chemspider ID13279
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13879
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 ReferencesNot Available