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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:43:57 UTC
Update Date2019-07-23 06:08:58 UTC
HMDB IDHMDB0031541
Secondary Accession Numbers
  • HMDB31541
Metabolite Identification
Common Name3-Methyl-2-cyclohexen-1-one
Description3-Methyl-2-cyclohexen-1-one, also known as fema 3360 or ghl.pd_mitscher_leg0.699, belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. 3-Methyl-2-cyclohexen-1-one is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Methyl-2-cyclohexen-1-one is a caramel, cherry, and nut tasting compound. Outside of the human body,.
Structure
Data?1563862138
Synonyms
ValueSource
3-Methyl-2-cyclohexene-1-oneHMDB
3-Methyl-2-cyclohexenoneHMDB
3-Methyl-2-cyclohexenone-1HMDB
3-Methylcyclohex-2-en-1-oneHMDB
FEMA 3360HMDB
Ghl.PD_Mitscher_leg0.699HMDB
MCHHMDB
MethylcyclohexenoneHMDB
SeudenoneHMDB
MCH CPDMeSH
3-Methyl-2-cyclohexen-1-oneMeSH
Chemical FormulaC7H10O
Average Molecular Weight110.1537
Monoisotopic Molecular Weight110.073164942
IUPAC Name3-methylcyclohex-2-en-1-one
Traditional Name2-cyclohexen-1-one, 3-methyl-
CAS Registry Number1193-18-6
SMILES
CC1=CC(=O)CCC1
InChI Identifier
InChI=1S/C7H10O/c1-6-3-2-4-7(8)5-6/h5H,2-4H2,1H3
InChI KeyIITQJMYAYSNIMI-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclohexenones
Alternative Parents
Substituents
  • Cyclohexenone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-21 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility8.09 g/LALOGPS
logP1.03ALOGPS
logP1.73ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)19.1ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.62 m³·mol⁻¹ChemAxon
Polarizability12.51 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9100000000-1f14f50705992aa13677Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9100000000-1f14f50705992aa13677Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0hhc-9000000000-04df37fc0db905815eecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2900000000-cca81ab2bedb68bce3f0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-9600000000-00a40eb8708d4a555905Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fr6-9000000000-250c27e7e382080efd08Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-78ee914e3e8d05f6bb08Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1900000000-b3c47a5b842e03a8b1deSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9100000000-93eade932b987d1bcbe8Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Clostridium difficile infection
details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008151
KNApSAcK IDNot Available
Chemspider ID13855
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14511
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .