Record Information
Version1.0
Creation date2010-04-08 22:07:57 UTC
Update date2015-07-20 22:19:25 UTC
Primary IDFDB008179
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Methyl-4-penten-2-one
DescriptionListed in the EAFUS Food Additive Database (Jan 2001) but with no current reported uses (DFC)
CAS Number3744-02-3
Structure
Thumb
Synonyms
SynonymSource
3-AcetylisobuteneHMDB
IsopropenylacetoneHMDB
Predicted Properties
PropertyValueSource
Water Solubility16.8 g/LALOGPS
logP0.84ALOGPS
logP1.19ChemAxon
logS-0.77ALOGPS
pKa (Strongest Acidic)17.21ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity29.75 m³·mol⁻¹ChemAxon
Polarizability11.28 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H10O
IUPAC name4-methylpent-4-en-2-one
InChI IdentifierInChI=1S/C6H10O/c1-5(2)4-6(3)7/h1,4H2,2-3H3
InChI KeyVADUDTKCGJKNDY-UHFFFAOYSA-N
Isomeric SMILESCC(=C)CC(C)=O
Average Molecular Weight98.143
Monoisotopic Molecular Weight98.073164942
Classification
Description belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 73.43%; H 10.27%; O 16.30%DFC
Melting PointNot Available
Boiling PointBp 121°DFC
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 Key
ChemSpider ID23350988
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID19543
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31564
CRC / DFC (Dictionary of Food Compounds) IDDDF92-B:DDF92-B
EAFUS ID2450
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1047161
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
pungent
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vegetable
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
acrylic
  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