Record Information
Version1.0
Creation date2010-04-08 22:14:44 UTC
Update date2018-05-29 01:44:31 UTC
Primary IDFDB020018
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePropyl pentanoate
DescriptionIt is used in pineapple flavours
CAS Number141-06-0
Structure
Thumb
Synonyms
SynonymSource
Propyl pentanoic acidGenerator
N-Propyl N-valerateHMDB
N-Propyl pentanoateHMDB
N-Propyl valerateHMDB
Pentanoic acid, propyl esterHMDB
Pentanoic acid, propyl ester (9ci)HMDB
Propyl valerateHMDB
Valeric acid, propyl esterHMDB
Valeric acid, propyl ester (8ci)HMDB
N-propyl n-valeratebiospider
N-propyl pentanoatebiospider
N-propyl valeratebiospider
Pentanoic acid, propyl ester (9CI)biospider
Propyl pentanoatedb_source
Valeric acid, propyl ester (8CI)biospider
Predicted Properties
PropertyValueSource
Water Solubility1.42 g/LALOGPS
logP2.82ALOGPS
logP2.39ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity40.51 m³·mol⁻¹ChemAxon
Polarizability17.48 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H16O2
IUPAC namepropyl pentanoate
InChI IdentifierInChI=1S/C8H16O2/c1-3-5-6-8(9)10-7-4-2/h3-7H2,1-2H3
InChI KeyROJKPKOYARNFNB-UHFFFAOYSA-N
Isomeric SMILESCCCCC(=O)OCCC
Average Molecular Weight144.2114
Monoisotopic Molecular Weight144.115029756
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
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 66.63%; H 11.18%; O 22.19%DFC
Melting Point-70.7 oC
Boiling PointBp 167.4°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)splash10-0m0f-9100000000-15e702dc79f3d55c1762View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0m0f-9100000000-15e702dc79f3d55c1762View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a73-9200000000-478e1a4811bd9fc49beaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-4900000000-732117aa64067144fc34View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000m-9200000000-6fe9137c6ba14aceaab2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-d78d638694197351023bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000x-6900000000-6c1d5e1465eda5c82bddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zgi-9600000000-d1f6aeb7b13c8735d722View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5c-9000000000-27a79abaeda65cb2aad0View in MoNA
ChemSpider ID60659
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID67328
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40296
CRC / DFC (Dictionary of Food Compounds) IDCTS63-D:MJP65-E
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1049881
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
ethereal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pineapple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
metallic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
animal
  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