Record Information
Version1.0
Creation date2010-04-08 22:10:49 UTC
Update date2018-01-23 19:29:08 UTC
Primary IDFDB013621
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Phenylethyl pentanoate
DescriptionFlavouring ingredient. 2-Phenylethyl pentanoate is found in peppermint.
CAS Number7460-74-4
Structure
Thumb
Synonyms
SynonymSource
2-Phenethyl valerateChEBI
Valeric acid phenethyl esterChEBI
2-Phenethyl valeric acidGenerator
Valerate phenethyl esterGenerator
2-Phenylethyl pentanoic acidGenerator
2-Phenethyl pentanoateHMDB
beta-Phenylethyl valerateHMDB
Pentanoic acid, 2-phenylethyl esterHMDB
Phenethyl valerateHMDB
Phenylethyl N-valerateHMDB
Phenylethyl pentanoateHMDB
Phenylethyl valerateHMDB
Valeric acid, 2-phenylethyl esterHMDB
Valeric acid, phenethyl esterHMDB
Valeric acid, phenethyl ester (8ci)HMDB
2-Phenylethyl pentanoatedb_source
Beta-phenylethyl valeratebiospider
Phenylethyl n-valeratebiospider
Valeric acid, phenethyl ester (8CI)biospider
Predicted Properties
PropertyValueSource
Water Solubility0.022 g/LALOGPS
logP3.82ALOGPS
logP3.53ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity60.61 m³·mol⁻¹ChemAxon
Polarizability24.34 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC13H18O2
IUPAC name2-phenylethyl pentanoate
InChI IdentifierInChI=1S/C13H18O2/c1-2-3-9-13(14)15-11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3
InChI KeyPDGPIBIURNPBSE-UHFFFAOYSA-N
Isomeric SMILESCCCCC(=O)OCCC1=CC=CC=C1
Average Molecular Weight206.2808
Monoisotopic Molecular Weight206.13067982
Classification
Description belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Benzenoid
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 75.69%; H 8.79%; O 15.51%DFC
Melting PointNot Available
Boiling PointBp 268°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 0.98DFC
Refractive Indexn20D 1.4854DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-7900000000-a77ae227e5011e89cd18View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-7900000000-a77ae227e5011e89cd18View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-9200000000-d82ea7be2908bc1f8d28View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-6690000000-034986689a39c25aaad1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-8910000000-47aad4e77509b72b73d1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9300000000-3ad4c2a29f1a4009b016View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a59-8490000000-9386bf2cb479249b7e23View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zgi-9710000000-234afca5d7350902252bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0536-9100000000-02647213d6fc3150ea1eView in MoNA
ChemSpider ID73969
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID81964
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35016
CRC / DFC (Dictionary of Food Compounds) IDHDT74-H:JFP38-P
EAFUS IDNot Available
Dr. Duke ID2-PHENYLETHANOL-N-VALERATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1048981
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.
rose
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
leaf
  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).