Record Information
Version1.0
Creation date2010-04-08 22:13:49 UTC
Update date2015-07-21 06:29:17 UTC
Primary IDFDB018599
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePentyl acetate
DescriptionFlavouring agent
CAS Number628-63-7
Structure
Thumb
Synonyms
SynonymSource
1-Acetoxypentanebiospider
1-Pentanol acetatebiospider
1-Pentanol, acetatebiospider
1-Pentyl acetatebiospider
Acetate pentyl esterGenerator
Acetic acid n-amyl esterbiospider
Acetic acid, amyl esterbiospider
Acetic acid, n-pentyl esterbiospider
Acetic acid, pentyl esterbiospider
Amyl acetatebiospider
Amyl acetate, n-biospider
Amyl acetic esterbiospider
Amyl acetic etherbiospider
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H14O2
IUPAC namepentyl acetate
InChI IdentifierInChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3
InChI KeyInChIKey=PGMYKACGEOXYJE-UHFFFAOYSA-N
Isomeric SMILESCCCCCOC(C)=O
Average Molecular Weight130
Monoisotopic Molecular Weight130
Classification
DescriptionThis compound belongs to the class of organic compounds known as acetate salts. These are organic compounds containing acetic acid as its acid component.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentAcetate salts
Alternative Parents
Substituents
  • Acetate salt
  • Carboxylic acid ester
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-1513f6542ad1bd83dd26View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-b1bec14ac5b42f1bc36dView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-9c8240a3cfc31061e3ffView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006x-9000000000-42397482ec3633be2aa4View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-001i-0900000000-7332378ce6e8295f39f4View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0089-5900000000-194750abe998f03be2a6View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-cdadbdf8f1d5ef30794fView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-0f302ff9668f9709eb7cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-5900000000-8f702ed23d342b2293eeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9100000000-f7a2e9c2eee341a4dd98View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-9000000000-c5473b3cff8665c1db9aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-7900000000-8c2ab0aa5b033efd28a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9200000000-79b2113079632b7536edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-0e5ce181b052e82ddb46View in MoNA
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
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).