Record Information
Version1.0
Creation date2010-04-08 22:05:42 UTC
Update date2015-07-20 21:52:15 UTC
Primary IDFDB003231
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Phenyl-1-pentanone
DescriptionFound in celery
CAS Number1009-14-9
Structure
Thumb
Synonyms
SynonymSource
Butyl phenyl ketoneChEBI
PentanophenoneChEBI
1-BenzoylbutaneHMDB
1-Phenylpentan-1-oneHMDB
N-Butyl phenyl ketoneHMDB
Valerophenone, 8ciHMDB
1-Phenyl-1-pentanoneChEBI
1-Pentanone, 1-phenyl-biospider
1-phenylpentan-1-onebiospider
n-Butyl phenyl ketonedb_source
Valerophenonebiospider
Valerophenone, 8CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.17 g/LALOGPS
logP2.94ALOGPS
logP3.12ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)17.19ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.29 m³·mol⁻¹ChemAxon
Polarizability19.35 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H14O
IUPAC name1-phenylpentan-1-one
InChI IdentifierInChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChI KeyXKGLSKVNOSHTAD-UHFFFAOYSA-N
Isomeric SMILESCCCCC(=O)C1=CC=CC=C1
Average Molecular Weight162.2283
Monoisotopic Molecular Weight162.10446507
Classification
Description belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Butyrophenone
  • Aryl alkyl ketone
  • Benzoyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 81.44%; H 8.70%; O 9.86%DFC
Melting Point-9.4 oC
Boiling PointBp25 135-140°DFC
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
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-3900000000-d4ceda523827189bf3d1View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-6900000000-19cf24e12d8e892de5bfView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-3900000000-d4ceda523827189bf3d1View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-6900000000-19cf24e12d8e892de5bfView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-4900000000-a799c1fe34d2df4c7b3bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-508925565ed151105779View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-3900000000-84b66cc246780103d09dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9500000000-832dc015b40ea5988235View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-1ee9af4371bc1f573566View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-2900000000-5578e0014a2837dd9a2aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00or-9800000000-6a186a73c1c7aba1f2d5View in MoNA
ChemSpider ID59482
ChEMBL IDCHEMBL372105
KEGG Compound IDNot Available
Pubchem Compound ID66093
Pubchem Substance IDNot Available
ChEBI ID36812
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31208
CRC / DFC (Dictionary of Food Compounds) IDCTS65-F:CTS65-F
EAFUS IDNot Available
Dr. Duke IDBUTYLPHENYL-KETONE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1296281
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
balsam
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
valerian
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).