Record Information
Version1.0
Creation date2010-04-08 22:09:49 UTC
Update date2015-07-20 22:43:10 UTC
Primary IDFDB011770
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(±)-3-Methylcyclohexanone
DescriptionFlavouring ingredient for candies etc
CAS Number625-96-7
Structure
Thumb
Synonyms
SynonymSource
3-Methyl-(R)-cyclohexanoneHMDB
3-Methyl-(S)-cyclohexanoneHMDB
m-MethylcyclohexanoneHMDB
Methyl-3 cyclohexanone-1HMDB
Tetrahydro-m-cresolHMDB
Cyclohexanone, 3-methyl-, (R)-biospider
Cyclohexanone, 3-methyl-, (S)-biospider
M-methylcyclohexanonebiospider
Predicted Properties
PropertyValueSource
Water Solubility7.92 g/LALOGPS
logP1.4ALOGPS
logP1.78ChemAxon
logS-1.1ALOGPS
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity32.8 m³·mol⁻¹ChemAxon
Polarizability13.12 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H12O
IUPAC name3-methylcyclohexan-1-one
InChI IdentifierInChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3
InChI KeyUJBOOUHRTQVGRU-UHFFFAOYSA-N
Isomeric SMILESCC1CCCC(=O)C1
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 PointFp -73.5°DFC
Boiling PointBp15 60-60.2°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.91DFC
Refractive Indexn20D 1.4457DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-066u-9000000000-65c140dd9265ef2fc5acView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-066u-9000000000-34156a09713322b57d8eView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-066u-9000000000-65c140dd9265ef2fc5acView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-066u-9000000000-34156a09713322b57d8eView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9000000000-ce4c7969a66e795f23dcView 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-1900000000-50c9e6d5ec907d70553aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9000000000-39bbf9ffcb706cdd7496View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-3900000000-48f731c4cc735b761ac1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9500000000-addb173081b712c0764eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mo-9000000000-9137649254013e326efaView in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11567
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDDCP64-L:GZB01-K
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent ID11567
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
camphoraceous
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference