Record Information
Version1.0
Creation date2010-04-08 22:10:14 UTC
Update date2018-01-23 19:23:36 UTC
Primary IDFDB012549
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePropyl acetate
DescriptionPropyl acetate, also known as 1-acetoxypropane or propyl ethanoate, 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). Propyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). Propyl acetate is a bitter, celery, and fruity tasting compound. Propyl acetate has been detected, but not quantified in, several different foods, such as sweet cherries, corns, pears, asian pears, and figs. This could make propyl acetate a potential biomarker for the consumption of these foods. Propyl acetate, with regard to humans, has been found to be associated with the diseases such as nonalcoholic fatty liver disease; propyl acetate has also been linked to the inborn metabolic disorder celiac disease.
CAS Number109-60-4
Structure
Thumb
Synonyms
SynonymSource
1-AcetoxypropaneChEBI
N-Propyl acetateChEBI
Propyl ethanoateChEBI
N-Propyl acetic acidGenerator
Propyl ethanoic acidGenerator
Propyl acetic acidGenerator
1-Propyl acetateHMDB
Acetic acid N-propyl esterHMDB
Acetic acid, N-propyl esterHMDB
Acetic acid, propyl esterHMDB
Acetic acid,propyl esterHMDB
N-Propyl ethanoateHMDB
Propyl acetate, ion (1-)HMDB
Acetic acid n-propyl esterbiospider
Acetic acid, n-propyl esterbiospider
N-propyl acetatebiospider
N-propyl ethanoatebiospider
Propyl acetatedb_source
Predicted Properties
PropertyValueSource
Water Solubility28.2 g/LALOGPS
logP1.28ALOGPS
logP0.8ChemAxon
logS-0.56ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity26.69 m³·mol⁻¹ChemAxon
Polarizability11.39 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC5H10O2
IUPAC namepropyl acetate
InChI IdentifierInChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3
InChI KeyYKYONYBAUNKHLG-UHFFFAOYSA-N
Isomeric SMILESCCCOC(C)=O
Average Molecular Weight102.1317
Monoisotopic Molecular Weight102.068079564
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 stateLiquid
Physical DescriptionNot Available
Mass CompositionC 58.80%; H 9.87%; O 31.33%DFC
Melting Point-93 oC
Boiling PointBp 101.67°DFC
Experimental Water Solubility18.9 mg/mL at 20 oCSTEPHEN,H & STEPHEN,T (1963)
Experimental logP1.24HANSCH,C ET AL. (1995)
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)splash10-0006-9000000000-2129564a2393ddfe69d6View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00kf-9000000000-eeea11594f16f50df38aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-d3ec8dd755a3715c491eView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-967576e66df0ac7c49a6View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-4d6b615a7391ff485f70View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-4de83bd1697d62bc041fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-2129564a2393ddfe69d6View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00kf-9000000000-eeea11594f16f50df38aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-d3ec8dd755a3715c491eView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-967576e66df0ac7c49a6View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-4d6b615a7391ff485f70View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-4de83bd1697d62bc041fView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-b303273884bc7551e3a4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-5900000000-2e699a330dbac3ac09eaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9100000000-db9aad84d292b82d9097View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-56d35002aca55f7f85baView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-7900000000-054c6e238cfcb0d23089View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9100000000-2a27a263e1daa667871bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-42dcd513a0b1dd9e047aView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID7706
ChEMBL IDCHEMBL44857
KEGG Compound IDNot Available
Pubchem Compound ID7997
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDDB01670
HMDB IDHMDB34237
CRC / DFC (Dictionary of Food Compounds) IDDFP00-K:HHW63-U
EAFUS ID3189
Dr. Duke IDPROPYL-ACETATE
BIGG IDNot Available
KNApSAcK IDC00035729
HET ID4PA
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1033971
SuperScent ID7997
Wikipedia IDPropyl_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
celery
  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.
solvent
  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.
fusel
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
raspberry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pear
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter
  1. Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
Files
MSDSshow
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).