Record Information
Version1.0
Creation date2010-04-08 22:07:57 UTC
Update date2015-07-20 22:19:07 UTC
Primary IDFDB008150
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Methylcyclohexanone
Description4-Methylcyclohexanone belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. 4-Methylcyclohexanone is an animal and musty tasting compound. Based on a literature review a significant number of articles have been published on 4-Methylcyclohexanone.
CAS Number589-92-4
Structure
Thumb
Synonyms
SynonymSource
4-Methyl-1-cyclohexanoneHMDB
4-Methyl-cyclohexanoneHMDB
CYCLOHEXANONE,4-methylHMDB
FEMA 3948HMDB
MethycyclohexanoneHMDB
Methyl-4 cyclohexanone-1HMDB
Methyl-cyclohexanoneHMDB
MethylcyclohexanoneHMDB
MetylocykloheksanonHMDB
P-Methyl cyclohexanoneHMDB
tetrahydro-P-CresolHMDB
Cyclohexanone, 4-methyl-biospider
Cyclohexanone, methyl-biospider
CYCLOHEXANONE,4-METHYLbiospider
Methylcyclohexanone [UN2297] [Flammable liquid]biospider
P-methyl cyclohexanonebiospider
Tetrahydro-p-cresolbiospider
Predicted Properties
PropertyValueSource
Water Solubility5.94 g/LALOGPS
logP1.46ALOGPS
logP1.78ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity32.8 m³·mol⁻¹ChemAxon
Polarizability13.11 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H12O
IUPAC name4-methylcyclohexan-1-one
InChI IdentifierInChI=1S/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3
InChI KeyVGVHNLRUAMRIEW-UHFFFAOYSA-N
Isomeric SMILESCC1CCC(=O)CC1
Average Molecular Weight112.1696
Monoisotopic Molecular Weight112.088815006
Classification
Description Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclic ketones
Alternative Parents
Substituents
  • Cyclic ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.95%; H 10.78%; O 14.26%DFC
Melting PointFp -40.6°DFC
Boiling PointBp 170°DFC
Experimental Water SolubilityNot Available
Experimental logP1.38HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.91DFC
Refractive Indexn20D 1.4451DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS4-Methylcyclohexanone, non-derivatized, GC-MS Spectrumsplash10-0a4i-9000000000-bd3f17996e8684297021Spectrum
GC-MS4-Methylcyclohexanone, non-derivatized, GC-MS Spectrumsplash10-0a4i-9000000000-66232bcf6ffeb21e358dSpectrum
GC-MS4-Methylcyclohexanone, non-derivatized, GC-MS Spectrumsplash10-0a4i-9000000000-bd3f17996e8684297021Spectrum
GC-MS4-Methylcyclohexanone, non-derivatized, GC-MS Spectrumsplash10-0a4i-9000000000-66232bcf6ffeb21e358dSpectrum
Predicted GC-MS4-Methylcyclohexanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-9000000000-cc2bb41dc7e1d4f6160aSpectrum
Predicted GC-MS4-Methylcyclohexanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2900000000-649b3a7e1c82c18444faSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9500000000-ae7a1a8b394c67eec1c6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pvl-9000000000-d0355e440438ec45cf53Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-4b26ed68c1b5bbe247caSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-4b26ed68c1b5bbe247caSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ox-9100000000-3df10b99bc5a4dcd65ccSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-6e2ef191e20e94bd344cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dl-5900000000-6ea76d503efe22596bdfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-a7c171f744aa225d3694Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08fs-9400000000-b64046f59631a4cb3c40Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-9000000000-ec17488639ef3688c46cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ap3-9000000000-b91821bd5416732f1c60Spectrum
NMRNot Available
ChemSpider ID11041
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11525
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31540
CRC / DFC (Dictionary of Food Compounds) IDDCP66-N:DCP66-N
EAFUS ID2298
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1108151
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
musty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
animal
  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