Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:07:56 UTC
Update date2018-05-28 23:17:00 UTC
Primary IDFDB008147
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methylcyclohexanone
DescriptionIt is used as a food additive .
CAS Number583-60-8
Structure
Thumb
Synonyms
SynonymSource
2-Methyl-1-cyclohexanoneHMDB
alpha-MethylcyclohexanoneHMDB
FEMA 3946HMDB
O-MethylcyclohexanoneHMDB
Tetrahydro-O-cresolHMDB
2-MethylcyclohexanoneMeSH
o-Methylcyclohexanonemanual
Tetrahydro-o-cresolmanual
Predicted Properties
PropertyValueSource
Water Solubility6.4 g/LALOGPS
logP1.46ALOGPS
logP2.03ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity32.82 m³·mol⁻¹ChemAxon
Polarizability13.11 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H12O
IUPAC name2-methylcyclohexan-1-one
InChI IdentifierInChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3
InChI KeyLFSAPCRASZRSKS-UHFFFAOYSA-N
Isomeric SMILESCC1CCCCC1=O
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
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 PointNot Available
Boiling PointNot Available
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
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-066r-9000000000-104dcb17b6045eaae29fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-066r-9100000000-72692ff8e12de3c934c7View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014l-9000000000-583da36651420dac2bf9View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-066r-9000000000-104dcb17b6045eaae29fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-066r-9100000000-72692ff8e12de3c934c7View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014l-9000000000-583da36651420dac2bf9View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05x3-9000000000-2584cebf28fa2104c939View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-3900000000-2f0f87052a8d12a452c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9500000000-220d09454fbca2017479View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1003-9000000000-61b8258c3df2940e8c28View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-4b26ed68c1b5bbe247caView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1900000000-a6ac079a64f346898235View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05ng-9000000000-c8a37d59e8f4d4a4b902View in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11419
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDDCP57-L:DCP57-L
EAFUS ID2297
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1108131
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
minty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
peppermint
  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