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Showing Compound Propyl acetate (FDB012549)

Record Information
Version1.0
Creation date2010-04-08 22:10:14 UTC
Update date2020-09-17 15:35:59 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 exists as a clear, colourless liquid with fruity odor and has a bittersweet flavor reminiscent of pear on dilution. It is commonly used in fragrances and as a flavor additive. Its fruity aroma accounts for the aroma of passion fruit pulps (0.1% - 0.16% relative to total volatile compounds), melons, apples (4.57% - 9.89% relative to total aroma volatiles), and pears (1.31 mg/L in pear juice),
CAS Number109-60-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1-AcetoxypropaneChEBI
N-Propyl acetateChEBI
Propyl ethanoateChEBI
N-Propyl acetic acidGenerator
Propyl ethanoic acidGenerator
Propyl acetic acidGenerator
1-Propyl acetateMeSH
Propyl acetate, ion (1-)MeSH
Acetic acid N-propyl esterHMDB
Acetic acid, N-propyl esterHMDB
Acetic acid, propyl esterHMDB
Acetic acid,propyl esterHMDB
N-Propyl ethanoateHMDB
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSPropyl acetate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-2129564a2393ddfe69d6Spectrum
GC-MSPropyl acetate, non-derivatized, GC-MS Spectrumsplash10-00kf-9000000000-eeea11594f16f50df38aSpectrum
GC-MSPropyl acetate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-d3ec8dd755a3715c491eSpectrum
GC-MSPropyl acetate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-967576e66df0ac7c49a6Spectrum
GC-MSPropyl acetate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-4d6b615a7391ff485f70Spectrum
GC-MSPropyl acetate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-4de83bd1697d62bc041fSpectrum
GC-MSPropyl acetate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-2129564a2393ddfe69d6Spectrum
GC-MSPropyl acetate, non-derivatized, GC-MS Spectrumsplash10-00kf-9000000000-eeea11594f16f50df38aSpectrum
GC-MSPropyl acetate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-d3ec8dd755a3715c491eSpectrum
GC-MSPropyl acetate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-967576e66df0ac7c49a6Spectrum
GC-MSPropyl acetate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-4d6b615a7391ff485f70Spectrum
GC-MSPropyl acetate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-4de83bd1697d62bc041fSpectrum
Predicted GC-MSPropyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9000000000-b303273884bc7551e3a4Spectrum
Predicted GC-MSPropyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-5900000000-2e699a330dbac3ac09ea2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9100000000-db9aad84d292b82d90972016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-56d35002aca55f7f85ba2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-7900000000-054c6e238cfcb0d230892016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9100000000-2a27a263e1daa667871b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-42dcd513a0b1dd9e047a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-a2f75888adc3927c1fcf2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-6f92d21fd86c0f2bf67a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-cbef320bddb0c2d413bc2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-50c0ab42ccbb1607dadf2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-8a37a221ffddb270cb752021-09-23View Spectrum
NMRNot Available
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).