Record Information
Version1.0
Creation date2010-04-08 22:13:49 UTC
Update date2019-11-26 03:16:23 UTC
Primary IDFDB018599
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePentyl acetate
DescriptionPentyl acetate, also known as amyl acetic ester or amyl acetic acid, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Pentyl acetate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Pentyl acetate is a banana, ethereal, and fruity tasting compound. Pentyl acetate has been detected, but not quantified in, several different foods, such as apples, evergreen blackberries, cocoa beans, papaya, and asian pears. This could make pentyl acetate a potential biomarker for the consumption of these foods.
CAS Number628-63-7
Structure
Thumb
Synonyms
SynonymSource
Amyl acetateChEBI
Amyl acetic esterChEBI
Amyl acetic acidGenerator
Pentyl acetic acidGenerator
1-AcetoxypentaneHMDB
1-Pentanol acetateHMDB
1-Pentanol, acetateHMDB
1-Pentyl acetateHMDB
Acetic acid N-amyl esterHMDB
Acetic acid, amyl esterHMDB
Acetic acid, N-pentyl esterHMDB
Acetic acid, pentyl esterHMDB
Amyl acetic etherHMDB
N-Amyl acetateHMDB
N-Pentyl acetateHMDB
N-Pentyl ethanoateHMDB
Acetate pentyl esterGenerator
Acetic acid n-amyl esterbiospider
Acetic acid, n-pentyl esterbiospider
Amyl acetate, n-biospider
n-Amyl acetatedb_source
N-pentyl acetatebiospider
N-pentyl ethanoatebiospider
Pentyl acetatedb_source
Predicted Properties
PropertyValueSource
Water Solubility1.73 g/LALOGPS
logP2.46ALOGPS
logP1.69ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity35.89 m³·mol⁻¹ChemAxon
Polarizability15.5 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H14O2
IUPAC namepentyl acetate
InChI IdentifierInChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3
InChI KeyPGMYKACGEOXYJE-UHFFFAOYSA-N
Isomeric SMILESCCCCCOC(C)=O
Average Molecular Weight130.1849
Monoisotopic Molecular Weight130.099379692
Classification
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 64.58%; H 10.84%; O 24.58%DFC
Melting PointFp -70.8°DFC
Boiling PointBp 149.2°DFC
Experimental Water Solubility1.7 mg/mL at 20 oCRIDDICK,JA et al. (1986)
Experimental logP2.30ABRAHAM,MH ET AL. (1994)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd00 0.9DFC
Refractive Indexn20D 1.4023DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSPentyl acetate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-1513f6542ad1bd83dd26Spectrum
GC-MSPentyl acetate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-b1bec14ac5b42f1bc36dSpectrum
GC-MSPentyl acetate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-9c8240a3cfc31061e3ffSpectrum
GC-MSPentyl acetate, non-derivatized, GC-MS Spectrumsplash10-006x-9000000000-42397482ec3633be2aa4Spectrum
GC-MSPentyl acetate, non-derivatized, GC-MS Spectrumsplash10-001i-0900000000-7332378ce6e8295f39f4Spectrum
GC-MSPentyl acetate, non-derivatized, GC-MS Spectrumsplash10-0089-5900000000-194750abe998f03be2a6Spectrum
GC-MSPentyl acetate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-cdadbdf8f1d5ef30794fSpectrum
GC-MSPentyl acetate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-1513f6542ad1bd83dd26Spectrum
GC-MSPentyl acetate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-b1bec14ac5b42f1bc36dSpectrum
GC-MSPentyl acetate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-9c8240a3cfc31061e3ffSpectrum
GC-MSPentyl acetate, non-derivatized, GC-MS Spectrumsplash10-006x-9000000000-42397482ec3633be2aa4Spectrum
GC-MSPentyl acetate, non-derivatized, GC-MS Spectrumsplash10-001i-0900000000-7332378ce6e8295f39f4Spectrum
GC-MSPentyl acetate, non-derivatized, GC-MS Spectrumsplash10-0089-5900000000-194750abe998f03be2a6Spectrum
GC-MSPentyl acetate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-cdadbdf8f1d5ef30794fSpectrum
Predicted GC-MSPentyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9000000000-0f302ff9668f9709eb7cSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-5900000000-8f702ed23d342b2293eeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9100000000-f7a2e9c2eee341a4dd98Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-9000000000-c5473b3cff8665c1db9aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-7900000000-8c2ab0aa5b033efd28a9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9200000000-79b2113079632b7536edSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-0e5ce181b052e82ddb46Spectrum
NMRNot Available
ChemSpider ID11843
ChEMBL IDCHEMBL47769
KEGG Compound IDNot Available
Pubchem Compound ID12348
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39095
CRC / DFC (Dictionary of Food Compounds) IDDDT84-S:LLT33-Q
EAFUS IDNot Available
Dr. Duke IDPENTYL-ACETATE|AMYL-ACETATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1040001
SuperScent ID12348
Wikipedia IDPentyl_acetate
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
banana
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. 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.
ethereal
  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).