Record Information
Version1.0
Creation date2010-04-08 22:04:47 UTC
Update date2018-05-28 23:04:12 UTC
Primary IDFDB000968
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePentyl pentanoate
DescriptionPentyl pentanoate, also known as pentyl pentanoic acid, is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. Pentyl pentanoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Pentyl pentanoate is an apple, fruity, and ripe tasting compound found in peppermint, which makes pentyl pentanoate a potential biomarker for the consumption of this food product. Pentyl pentanoate (C4H9COOC5H11) is an ester used in dilute solution to replicate the scent or flavour of apple, and sometimes pineapple. It is referred to as pentyl valerate or amyl pentanoate using classical nomenclature. it can be used for a variety of chemical uses, such as in the production of flavoured products, like sweets .
CAS Number2173-56-0
Structure
Thumb
Synonyms
SynonymSource
1-Pentyl n-valeratebiospider
Amyl valeratedb_source
Amyl valerianatebiospider
N-amyl n-valeratebiospider
N-pentyl valeratebiospider
Pentanoic acid, pentyl esterbiospider
Pentyl ester of pentanoic acidbiospider
Pentyl pentanoatedb_source
Pentyl valeratebiospider
Valeric acid, pentyl esterbiospider
Valeric acid, pentyl ester (8CI)biospider
Predicted Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP3.76ALOGPS
logP3.28ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity49.72 m³·mol⁻¹ChemAxon
Polarizability21.49 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H20O2
IUPAC namepentyl pentanoate
InChI IdentifierInChI=1S/C10H20O2/c1-3-5-7-9-12-10(11)8-6-4-2/h3-9H2,1-2H3
InChI KeyFGPPDYNPZTUNIU-UHFFFAOYSA-N
Isomeric SMILESCCCCCOC(=O)CCCC
Average Molecular Weight172.2646
Monoisotopic Molecular Weight172.146329884
Classification
DescriptionThis compound 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 stateNot Available
Physical DescriptionNot Available
Mass CompositionC 69.72%; H 11.70%; O 18.58%DFC
Melting PointMp ?79°DFC
Boiling PointBp 207°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)splash10-0kif-9100000000-276cac5b0e38b79730e7View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000l-9100000000-930e39a3ba2b0ac2957dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-6900000000-fdcc7fe0d794631c12b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9100000000-43a065c7d071b3745030View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-9000000000-581d11250372115e7402View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00e9-7900000000-c868afc0ce8727ef94bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ue9-9600000000-7a566751b5bc908f7cf5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5c-9100000000-570b0098c04ac6ec866bView in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62433
Pubchem Substance IDNot Available
ChEBI ID31011
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDCTS63-D:BOD83-S
EAFUS IDNot Available
Dr. Duke IDAMYL-VALERATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1005951
SuperScent IDNot Available
Wikipedia IDPentyl_pentanoate
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
ripe
  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.
apple
  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).