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Record Information
Version1.0
Creation Date2016-05-19 01:33:21 UTC
Update Date2016-11-09 01:09:16 UTC
Accession NumberCHEM004047
Identification
Common NameMethyl vinyl ketone
ClassSmall Molecule
DescriptionA methyl ketone that is butan-2-one with an unsaturation at position 3.
Contaminant Sources
  • Clean Air Act Chemicals
  • FooDB Chemicals
  • OSHA Hazardous Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
1-Buten-3-oneChEBI
2-ButenoneChEBI
3-Butenone-2ChEBI
Acetyl ethyleneChEBI
But-3-en-2-oneChEBI
ButenoneChEBI
CH2=chcoch3ChEBI
Delta(3)-2-ButenoneChEBI
gamma-oxo-alpha-ButyleneChEBI
Methyl ethenyl ketoneChEBI
Methyl vinyl ketoneChEBI
Methylene acetoneChEBI
MethylvinylcetoneChEBI
MethylvinylketonChEBI
Vinyl methyl ketoneChEBI
Δ(3)-2-butenoneGenerator
g-oxo-a-ButyleneGenerator
Γ-oxo-α-butyleneGenerator
Methylvinyl ketoneMeSH
3-Buten-2-oneChEBI
Chemical FormulaC4H6O
Average Molecular Mass70.090 g/mol
Monoisotopic Mass70.042 g/mol
CAS Registry Number78-94-4
IUPAC Namebut-3-en-2-one
Traditional Namemethyl vinyl ketone
SMILESCC(=O)C=C
InChI IdentifierInChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3
InChI KeyFUSUHKVFWTUUBE-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentEnones
Alternative Parents
Substituents
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility46.2 g/LALOGPS
logP0.51ALOGPS
logP0.86ChemAxon
logS-0.18ALOGPS
pKa (Strongest Acidic)19.95ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity20.84 m³·mol⁻¹ChemAxon
Polarizability7.55 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-Bsplash10-0006-9000000000-ed02292aef1db44add36View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-004i-9000000000-7889778914291fa917e6View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0006-9000000000-ed02292aef1db44add36View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fk9-9000000000-28c3775979d7c3f4c49dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uk9-9000000000-2ba01a39c9ee7b13934eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-f9c13fc27ac30b1a72a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-9000000000-bd2d4e16fe55ae64c98eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9000000000-b28391ec6f225edc39eaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-9000000000-d6a37a7e9cc65b7c35e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fk9-9000000000-840760bd886e85a1af14View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9000000000-b56c301b9f99eaffd3afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udl-9000000000-096687ce35448d5c415bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-9000000000-1fe3e74f4451b5653b93View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9000000000-d073b2a720f72d048777View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udl-9000000000-98d78b7b076f953f437aView in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0061873
FooDB IDFDB007029
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD-8847
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkMethyl_vinyl_ketone
Chemspider ID6322
ChEBI ID48058
PubChem Compound ID6570
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=24068501
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24569503
3. Unterhalt B, Koehler H: [Halogenated 4-phenyl-3-buten-2-one Oximes (author's transl)]. Arch Pharm (Weinheim). 1977 Oct;310(10):787-92.
4. Lapczynski A, Lalko J, McGinty D, Bhatia S, Letizia CS, Api AM: Fragrance material review on 4-(3,5,6-trimethyl-3-cyclohexen-1-yl)-3-buten-2-one. Food Chem Toxicol. 2007;45 Suppl 1:S315-7. Epub 2007 Sep 14.
5. Lapczynski A, Lalko J, McGinty D, Bhatia S, Letizia CS, Api AM: Fragrance material review on 4-(2,4,6-trimethyl-3-cyclohexen-1-yl)-3-buten-2-one. Food Chem Toxicol. 2007;45 Suppl 1:S311-4. Epub 2007 Sep 14.
6. Mohammad Aslam, Varadaraj Elango, 'Preparation of 4-(6'-methoxy-2'-naphthyl)-3-buten-2-one.' U.S. Patent US5225603, issued September, 1980.: http://www.google.ca/patents/US5225603