Record Information
Version1.0
Creation date2010-04-08 22:08:05 UTC
Update date2019-11-26 03:02:37 UTC
Primary IDFDB008434
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePropyl benzoate
DescriptionPropyl benzoate, also known as fema 2931, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Propyl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). Propyl benzoate is a balsam and nutty tasting compound. Propyl benzoate has been detected, but not quantified in, cloves and milk and milk products. This could make propyl benzoate a potential biomarker for the consumption of these foods.
CAS Number2315-68-6
Structure
Thumb
Synonyms
SynonymSource
Propyl benzoic acidGenerator
Benzoate de propyleHMDB
Benzoic acid N-propyl esterHMDB
Benzoic acid, propyl esterHMDB
FEMA 2931HMDB
N-Propyl benzoateHMDB
Propyl benzenecarboxylateHMDB
Benzoic acid n-propyl esterbiospider
N-propyl benzoatebiospider
Propyl benzoatedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.26 g/LALOGPS
logP2.92ALOGPS
logP2.86ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity47.36 m³·mol⁻¹ChemAxon
Polarizability18.34 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H12O2
IUPAC namepropyl benzoate
InChI IdentifierInChI=1S/C10H12O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChI KeyUDEWPOVQBGFNGE-UHFFFAOYSA-N
Isomeric SMILESCCCOC(=O)C1=CC=CC=C1
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
Classification
Description belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Benzoate ester
  • Benzoyl
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 73.15%; H 7.37%; O 19.49%DFC
Melting PointFp -51--52°DFC
Boiling PointBp 230°DFC
Experimental Water Solubility0.351 mg/mL at 25 oCKUHNE,R et al. (1995)
Experimental logP3.01HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd1515 1.03DFC
Refractive Indexn20D 1.5100DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-1900000000-4f4f18eff7fed779adb5JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-5900000000-9bb9653d1a55e70922ddJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-4900000000-3596c3602c8702e29f43JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-3900000000-ce49dd0a4c304d8d369eJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-08fr-1900000000-964684149ba1c24af7d9JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-014i-0900000000-4768f3e9c38e95210029JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0adi-6900000000-c444962e468bef6ef5f8JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-1900000000-4f4f18eff7fed779adb5JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-5900000000-9bb9653d1a55e70922ddJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-4900000000-3596c3602c8702e29f43JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-3900000000-ce49dd0a4c304d8d369eJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-08fr-1900000000-964684149ba1c24af7d9JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-014i-0900000000-4768f3e9c38e95210029JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0adi-6900000000-c444962e468bef6ef5f8JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-3900000000-c6ccb33d5a00cbccd663JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2900000000-4953036fb00e0cfe5d26JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9600000000-6a123e589de2ad00911cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9500000000-43edfe2a3103f68c0c54JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1900000000-a5f4374a2251b90d28e2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fr-4900000000-9cc0cf12229f0359c679JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9400000000-6e7e9f99aabacc1328d1JSpectraViewer
ChemSpider ID15965
ChEMBL IDCHEMBL1355077
KEGG Compound IDNot Available
Pubchem Compound ID16846
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31761
CRC / DFC (Dictionary of Food Compounds) IDDVN38-Z:DKV46-P
EAFUS ID3193
Dr. Duke IDBENZOIC-ACID-PROPYL-ESTER
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1034001
SuperScent IDNot Available
Wikipedia IDPropyl_benzoate
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.
nutty
  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).