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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:06 UTC
Update Date2022-03-07 02:53:02 UTC
HMDB IDHMDB0031569
Secondary Accession Numbers
  • HMDB31569
Metabolite Identification
Common Name4-Methyl-1-phenyl-2-pentanone
Description4-Methyl-1-phenyl-2-pentanone 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. 4-Methyl-1-phenyl-2-pentanone is a sweet, spice, and woody tasting compound. Based on a literature review very few articles have been published on 4-Methyl-1-phenyl-2-pentanone.
Structure
Data?1563862142
Synonyms
ValueSource
4-Methyl-1-phenylpentan-2-oneHMDB
Benzyl isobutyl ketoneHMDB
FEMA 2740HMDB
Isobutyl benzyl ketoneHMDB
IsopropylphenylacetoneHMDB
Chemical FormulaC12H16O
Average Molecular Weight176.2548
Monoisotopic Molecular Weight176.120115134
IUPAC Name4-methyl-1-phenylpentan-2-one
Traditional Name4-methyl-1-phenylpentan-2-one
CAS Registry Number5349-62-2
SMILES
CC(C)CC(=O)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C12H16O/c1-10(2)8-12(13)9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChI KeyDTYGTEGDVPAKDA-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
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point250.00 to 251.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP3.142 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.089 g/LALOGPS
logP3.05ALOGPS
logP3.37ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)15.71ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity54.69 m³·mol⁻¹ChemAxon
Polarizability20.83 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.83531661259
DarkChem[M-H]-139.2731661259
DeepCCS[M+H]+144.02930932474
DeepCCS[M-H]-140.19830932474
DeepCCS[M-2H]-177.73130932474
DeepCCS[M+Na]+153.32830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Methyl-1-phenyl-2-pentanoneCC(C)CC(=O)CC1=CC=CC=C11885.9Standard polar33892256
4-Methyl-1-phenyl-2-pentanoneCC(C)CC(=O)CC1=CC=CC=C11317.1Standard non polar33892256
4-Methyl-1-phenyl-2-pentanoneCC(C)CC(=O)CC1=CC=CC=C11350.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Methyl-1-phenyl-2-pentanone,1TMS,isomer #1CC(C)CC(=CC1=CC=CC=C1)O[Si](C)(C)C1534.7Semi standard non polar33892256
4-Methyl-1-phenyl-2-pentanone,1TMS,isomer #1CC(C)CC(=CC1=CC=CC=C1)O[Si](C)(C)C1559.9Standard non polar33892256
4-Methyl-1-phenyl-2-pentanone,1TMS,isomer #2CC(C)C=C(CC1=CC=CC=C1)O[Si](C)(C)C1506.8Semi standard non polar33892256
4-Methyl-1-phenyl-2-pentanone,1TMS,isomer #2CC(C)C=C(CC1=CC=CC=C1)O[Si](C)(C)C1489.4Standard non polar33892256
4-Methyl-1-phenyl-2-pentanone,1TBDMS,isomer #1CC(C)CC(=CC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C1786.5Semi standard non polar33892256
4-Methyl-1-phenyl-2-pentanone,1TBDMS,isomer #1CC(C)CC(=CC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C1764.2Standard non polar33892256
4-Methyl-1-phenyl-2-pentanone,1TBDMS,isomer #2CC(C)C=C(CC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C1729.7Semi standard non polar33892256
4-Methyl-1-phenyl-2-pentanone,1TBDMS,isomer #2CC(C)C=C(CC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C1702.0Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methyl-1-phenyl-2-pentanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-e156660e62129dc155e82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methyl-1-phenyl-2-pentanone 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 - 4-Methyl-1-phenyl-2-pentanone 10V, Positive-QTOFsplash10-004i-2900000000-5c38b42e7ccc6d14e0ae2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-1-phenyl-2-pentanone 20V, Positive-QTOFsplash10-05mo-9500000000-922a87b6ce17e19c11e32016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-1-phenyl-2-pentanone 40V, Positive-QTOFsplash10-052f-9100000000-01c811cb1078aef11b722016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-1-phenyl-2-pentanone 10V, Negative-QTOFsplash10-004i-1900000000-060847e6aebb981260632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-1-phenyl-2-pentanone 20V, Negative-QTOFsplash10-004i-4900000000-f4241b4041f46db7b7dc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-1-phenyl-2-pentanone 40V, Negative-QTOFsplash10-055f-9300000000-45dd0b489bdf9bd707852016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-1-phenyl-2-pentanone 10V, Positive-QTOFsplash10-002f-9500000000-ff498ccac49624c03ebf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-1-phenyl-2-pentanone 20V, Positive-QTOFsplash10-00kf-9500000000-c1fafb9761b213e975e72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-1-phenyl-2-pentanone 40V, Positive-QTOFsplash10-0006-9300000000-48a10108566fdee64f4a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-1-phenyl-2-pentanone 10V, Negative-QTOFsplash10-004i-1900000000-9d7a817e451f1639fd4d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-1-phenyl-2-pentanone 20V, Negative-QTOFsplash10-002f-9600000000-3dfc35e093191709fe952021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-1-phenyl-2-pentanone 40V, Negative-QTOFsplash10-0006-9200000000-15d6a2ccf34e49f1da212021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB008186
KNApSAcK IDNot Available
Chemspider ID190439
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound219672
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1032971
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .