Record Information
Version1.0
Creation date2010-04-08 22:07:57 UTC
Update date2015-07-20 22:19:14 UTC
Primary IDFDB008163
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5-Methyl-5-hexen-2-one
Description5-Methyl-5-hexen-2-one 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. 5-Methyl-5-hexen-2-one is a foliage, green, and vegetable tasting compound. Based on a literature review very few articles have been published on 5-Methyl-5-hexen-2-one.
CAS Number3240-09-3
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility7.53 g/LALOGPS
logP1.42ALOGPS
logP1.64ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)19.6ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity34.35 m³·mol⁻¹ChemAxon
Polarizability13.32 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H12O
IUPAC name5-methylhex-5-en-2-one
InChI IdentifierInChI=1S/C7H12O/c1-6(2)4-5-7(3)8/h1,4-5H2,2-3H3
InChI KeyVBCIOOKAKHGVMI-UHFFFAOYSA-N
Isomeric SMILESCC(=C)CCC(C)=O
Average Molecular Weight112.1696
Monoisotopic Molecular Weight112.088815006
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
Ontology
Disposition

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS5-Methyl-5-hexen-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9000000000-8c83d2c0592f4e3b6179Spectrum
Predicted GC-MS5-Methyl-5-hexen-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5-Methyl-5-hexen-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dj-9700000000-9b0bc608a92c67d390af2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ot-9300000000-0c9004fccd0c465d7e112016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fvj-9000000000-e938e1ea0ea387d5ffb22016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1900000000-53eb8ac1db785070dd622016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-3900000000-45d6973d983c56518ed62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-9000000000-1dfa32a3759b14f0bc862016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-6e2ef191e20e94bd344c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dl-9700000000-8769f7bf17ec3fbb01532021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002g-9000000000-a57bb5f213eefb27cf5e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4j-9000000000-f83e96accaecd65573d32021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-2bdb57ee3ea45a0259f02021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0173-9000000000-de89000fd20e0e9b31aa2021-09-23View Spectrum
NMRNot Available
ChemSpider ID198976
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID228604
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31551
CRC / DFC (Dictionary of Food Compounds) IDDCW65-V:DCW65-V
EAFUS ID2364
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1035951
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference