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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:10:22 UTC
Update Date2021-10-13 08:34:36 UTC
HMDB IDHMDB0041482
Secondary Accession Numbers
  • HMDB41482
Metabolite Identification
Common Name3-Benzyl-4-heptanone
Description3-Benzyl-4-heptanone 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-Benzyl-4-heptanone is a berry, fruity, and herbal tasting compound. Based on a literature review very few articles have been published on 3-Benzyl-4-heptanone.
Structure
Data?1563863668
Synonyms
ValueSource
1-Benzyl dipropyl ketoneHMDB
1-Benzyldipropyl ketoneHMDB
3-(Phenylmethyl)-4-heptanoneHMDB
3-(Phenylmethyl)-4-heptanone, 9ciHMDB
3-(Phenylmethyl)heptan-4-oneHMDB
4-Heptanone, 3-benzyl- (8ci)HMDB
Benzyl dipropyl ketoneHMDB
Benzyl dipropyl ketone (incorr.)HMDB
FEMA 2146HMDB
MorelloneHMDB
Chemical FormulaC14H20O
Average Molecular Weight204.308
Monoisotopic Molecular Weight204.151415262
IUPAC Name3-benzylheptan-4-one
Traditional Name4-heptanone, 3-(phenylmethyl)-
CAS Registry Number7492-37-7
SMILES
CCCC(=O)C(CC)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C14H20O/c1-3-8-14(15)13(4-2)11-12-9-6-5-7-10-12/h5-7,9-10,13H,3-4,8,11H2,1-2H3
InChI KeyCGTCWTIGDNJZOX-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 Point158.00 to 160.00 °C. @ 10.00 mm HgThe Good Scents Company Information System
Water Solubility21.23 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.845 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0087 g/LALOGPS
logP10(4.15) g/LALOGPS
logP10(4.52) g/LChemAxon
logS10(-4.4) g/LALOGPS
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity63.92 m³·mol⁻¹ChemAxon
Polarizability24.28 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]+149.92331661259
DarkChem[M-H]-151.10931661259
DeepCCS[M+H]+148.40330932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Benzyl-4-heptanoneCCCC(=O)C(CC)CC1=CC=CC=C12143.8Standard polar33892256
3-Benzyl-4-heptanoneCCCC(=O)C(CC)CC1=CC=CC=C11509.7Standard non polar33892256
3-Benzyl-4-heptanoneCCCC(=O)C(CC)CC1=CC=CC=C11479.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Benzyl-4-heptanone,1TMS,isomer #1CCCC(O[Si](C)(C)C)=C(CC)CC1=CC=CC=C11705.9Semi standard non polar33892256
3-Benzyl-4-heptanone,1TMS,isomer #1CCCC(O[Si](C)(C)C)=C(CC)CC1=CC=CC=C11699.4Standard non polar33892256
3-Benzyl-4-heptanone,1TMS,isomer #2CCC=C(O[Si](C)(C)C)C(CC)CC1=CC=CC=C11636.3Semi standard non polar33892256
3-Benzyl-4-heptanone,1TMS,isomer #2CCC=C(O[Si](C)(C)C)C(CC)CC1=CC=CC=C11618.6Standard non polar33892256
3-Benzyl-4-heptanone,1TBDMS,isomer #1CCCC(O[Si](C)(C)C(C)(C)C)=C(CC)CC1=CC=CC=C11940.4Semi standard non polar33892256
3-Benzyl-4-heptanone,1TBDMS,isomer #1CCCC(O[Si](C)(C)C(C)(C)C)=C(CC)CC1=CC=CC=C11888.9Standard non polar33892256
3-Benzyl-4-heptanone,1TBDMS,isomer #2CCC=C(O[Si](C)(C)C(C)(C)C)C(CC)CC1=CC=CC=C11875.3Semi standard non polar33892256
3-Benzyl-4-heptanone,1TBDMS,isomer #2CCC=C(O[Si](C)(C)C(C)(C)C)C(CC)CC1=CC=CC=C11830.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Benzyl-4-heptanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-007o-9600000000-a2ff3d779af52ffa197f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Benzyl-4-heptanone 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-Benzyl-4-heptanone 10V, Positive-QTOFsplash10-0a4i-1590000000-b0e333add4b5b507d0e22016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Benzyl-4-heptanone 20V, Positive-QTOFsplash10-08fu-7910000000-5093e78e089da4487dc02016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Benzyl-4-heptanone 40V, Positive-QTOFsplash10-0006-9100000000-d91f2deabaddab3292952016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Benzyl-4-heptanone 10V, Negative-QTOFsplash10-0udi-0190000000-4e7721157d4c2be98cd92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Benzyl-4-heptanone 20V, Negative-QTOFsplash10-0udi-4690000000-d3e0c260d0276f4cae782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Benzyl-4-heptanone 40V, Negative-QTOFsplash10-00lu-9600000000-a977d1f6dfc3d60897782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Benzyl-4-heptanone 10V, Positive-QTOFsplash10-0006-9410000000-238d2eb3473f448939602021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Benzyl-4-heptanone 20V, Positive-QTOFsplash10-0006-9000000000-28468d34ae0768621de22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Benzyl-4-heptanone 40V, Positive-QTOFsplash10-0006-9200000000-877933e19b03edd344932021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Benzyl-4-heptanone 10V, Negative-QTOFsplash10-0udi-0090000000-1a0897f42a889a18c3dd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Benzyl-4-heptanone 20V, Negative-QTOFsplash10-0ugl-7940000000-3e00f4179ebc3c0235ee2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Benzyl-4-heptanone 40V, Negative-QTOFsplash10-0006-9000000000-5d4595b3671c324591662021-09-22Wishart 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 IDFDB021445
KNApSAcK IDNot Available
Chemspider ID4576426
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5463905
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1011781
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.. .