Record Information
Version1.0
Creation date2010-04-08 22:08:44 UTC
Update date2018-05-28 23:25:04 UTC
Primary IDFDB009648
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIsopropenyl acetate
DescriptionIsopropenyl acetate, also known as 1-methylvinyl acetate or 1-propen-2-ol, acetate, belongs to the class of organic compounds known as enol esters. These are ester derivatives of enols. They have the general formula RC=COC(=O)R' where R, R' = H or organyl group. Isopropenyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). Isopropenyl acetate is a sweet, acetic, and berry tasting compound.
CAS Number108-22-5
Structure
Thumb
Synonyms
SynonymSource
Isopropenyl acetic acidGenerator
1-Acetoxy-1-methylethyleneHMDB
1-Methylvinyl acetateHMDB
1-Propen-2-ol, 2-acetateHMDB
1-Propen-2-ol, acetateHMDB
1-Propen-2-yl acetateHMDB
2-AcetoxypropeneHMDB
2-AcetoxypropyleneHMDB
Acetic acid 1-methylethenyl esterHMDB
Acetic acid isopropenyl esterHMDB
Acetic acid, isopropenyl esterHMDB
Acetic acid,isopropenyl esterHMDB
Acetone-enol acetateHMDB
Isopropenylester kyseliny octoveHMDB
Methylvinyl acetateHMDB
Propen-2-yl acetateHMDB
Prop-1-en-2-yl acetic acidGenerator
Isopropenyl acetateMeSH
Isopropenyl acetate [UN2403] [Flammable liquid]biospider
Predicted Properties
PropertyValueSource
Water Solubility42.5 g/LALOGPS
logP1.19ALOGPS
logP0.5ChemAxon
logS-0.37ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.92 m³·mol⁻¹ChemAxon
Polarizability10.45 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC5H8O2
IUPAC nameprop-1-en-2-yl acetate
InChI IdentifierInChI=1S/C5H8O2/c1-4(2)7-5(3)6/h1H2,2-3H3
InChI KeyHETCEOQFVDFGSY-UHFFFAOYSA-N
Isomeric SMILESCC(=C)OC(C)=O
Average Molecular Weight100.1158
Monoisotopic Molecular Weight100.0524295
Classification
Description belongs to the class of organic compounds known as enol esters. These are ester derivatives of enols. They have the general formula RC=COC(=O)R' where R, R' = H or organyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentEnol esters
Alternative Parents
Substituents
  • Enol ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point-92.9 oC
Boiling PointNot Available
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 KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-128dcfaeaaf8ba85fe02JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-7f1e98b1755aee7accaaJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-abe0e6beac8338461e08JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-7d920a7c76b7d2f86044JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0fk9-9600000000-8405bd89f3f8ebc574c3JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-128dcfaeaaf8ba85fe02JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-7f1e98b1755aee7accaaJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-abe0e6beac8338461e08JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-7d920a7c76b7d2f86044JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0fk9-9600000000-8405bd89f3f8ebc574c3JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-23f07db73c61b849ce48JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-9800000000-f72e6d6772530c6ea8edJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0nmi-9100000000-0299e8379f6f2e799a5dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-00cf8d7372b3741b8377JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052b-9000000000-24cf1388f2b9ca285720JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-78bab8352d9983c36844JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-e37f115e33a792ecf923JSpectraViewer
ChemSpider ID7628
ChEMBL IDCHEMBL1385681
KEGG Compound IDNot Available
Pubchem Compound ID7916
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32351
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID1902
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1252701
SuperScent IDNot Available
Wikipedia IDNot Available
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
ethereal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
acetic
  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.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
berry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
grape skin
  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