Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:15:42 UTC
Update date2018-05-29 01:51:19 UTC
Primary IDFDB021445
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Benzyl-4-heptanone
DescriptionIt is used in food flavouring (plum/peach)
CAS Number7492-37-7
Structure
Thumb
Synonyms
SynonymSource
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
3-(Phenylmethyl)-4-heptanone, 9CIdb_source
4-Heptanone, 3-(phenylmethyl)-biospider
4-Heptanone, 3-benzyl-biospider
4-Heptanone, 3-benzyl- (8CI)biospider
Predicted Properties
PropertyValueSource
Water Solubility0.0087 g/LALOGPS
logP4.15ALOGPS
logP4.52ChemAxon
logS-4.4ALOGPS
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC14H20O
IUPAC name3-benzylheptan-4-one
InChI IdentifierInChI=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
Isomeric SMILESCCCC(=O)C(CC)CC1=CC=CC=C1
Average Molecular Weight204.308
Monoisotopic Molecular Weight204.151415262
Classification
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 82.30%; H 9.87%; O 7.83%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-007o-9600000000-a2ff3d779af52ffa197fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1590000000-b0e333add4b5b507d0e2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08fu-7910000000-5093e78e089da4487dc0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-d91f2deabaddab329295View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0190000000-4e7721157d4c2be98cd9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-4690000000-d3e0c260d0276f4cae78View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lu-9600000000-a977d1f6dfc3d6089778View in MoNA
ChemSpider ID4576426
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5463905
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41482
CRC / DFC (Dictionary of Food Compounds) IDNVM06-P:NVM06-P
EAFUS ID321
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1011781
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
berry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mint
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
plum
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference