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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:20 UTC
Update Date2019-01-11 19:44:31 UTC
HMDB IDHMDB0032351
Secondary Accession Numbers
  • HMDB32351
Metabolite Identification
Common NameIsopropenyl acetate
DescriptionIsopropenyl acetate is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
Structure
Data?1547235871
Synonyms
ValueSource
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
Chemical FormulaC5H8O2
Average Molecular Weight100.1158
Monoisotopic Molecular Weight100.0524295
IUPAC Nameprop-1-en-2-yl acetate
Traditional Name1-propen-2-ol acetate
CAS Registry Number108-22-5
SMILES
CC(=C)OC(C)=O
InChI Identifier
InChI=1S/C5H8O2/c1-4(2)7-5(3)6/h1H2,2-3H3
InChI KeyHETCEOQFVDFGSY-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Enol ester
  • Carboxylic acid ester
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-92.9 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-128dcfaeaaf8ba85fe02View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-7f1e98b1755aee7accaaView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-abe0e6beac8338461e08View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-7d920a7c76b7d2f86044View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0fk9-9600000000-8405bd89f3f8ebc574c3View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-128dcfaeaaf8ba85fe02View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-7f1e98b1755aee7accaaView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-abe0e6beac8338461e08View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-7d920a7c76b7d2f86044View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0fk9-9600000000-8405bd89f3f8ebc574c3View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-23f07db73c61b849ce48View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-9800000000-f72e6d6772530c6ea8edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0nmi-9100000000-0299e8379f6f2e799a5dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-00cf8d7372b3741b8377View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052b-9000000000-24cf1388f2b9ca285720View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-78bab8352d9983c36844View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-e37f115e33a792ecf923View in MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009648
KNApSAcK IDNot Available
Chemspider ID7628
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7916
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .