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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:43:57 UTC
Update Date2022-03-07 02:53:01 UTC
HMDB IDHMDB0031541
Secondary Accession Numbers
  • HMDB31541
Metabolite Identification
Common Name3-Methyl-2-cyclohexen-1-one
Description3-Methyl-2-cyclohexen-1-one 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 a caramel, cherry, and nut tasting compound. Based on a literature review very few articles have been published on 3-Methyl-2-cyclohexen-1-one.
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, MeSH
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

Biological location

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-21 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+125.31231661259
DarkChem[M-H]-119.19431661259
DeepCCS[M+H]+126.66930932474
DeepCCS[M-H]-124.39830932474
DeepCCS[M-2H]-160.60730932474
DeepCCS[M+Na]+135.43830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Methyl-2-cyclohexen-1-oneCC1=CC(=O)CCC11576.8Standard polar33892256
3-Methyl-2-cyclohexen-1-oneCC1=CC(=O)CCC1975.2Standard non polar33892256
3-Methyl-2-cyclohexen-1-oneCC1=CC(=O)CCC11021.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Methyl-2-cyclohexen-1-one,1TMS,isomer #1CC1=CC(O[Si](C)(C)C)=CCC11166.1Semi standard non polar33892256
3-Methyl-2-cyclohexen-1-one,1TMS,isomer #1CC1=CC(O[Si](C)(C)C)=CCC11176.4Standard non polar33892256
3-Methyl-2-cyclohexen-1-one,1TBDMS,isomer #1CC1=CC(O[Si](C)(C)C(C)(C)C)=CCC11394.7Semi standard non polar33892256
3-Methyl-2-cyclohexen-1-one,1TBDMS,isomer #1CC1=CC(O[Si](C)(C)C(C)(C)C)=CCC11375.8Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3-Methyl-2-cyclohexen-1-one EI-B (Non-derivatized)splash10-001i-9100000000-1f14f50705992aa136772017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methyl-2-cyclohexen-1-one EI-B (Non-derivatized)splash10-001i-9100000000-1f14f50705992aa136772018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyl-2-cyclohexen-1-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-0hhc-9000000000-04df37fc0db905815eec2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyl-2-cyclohexen-1-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyl-2-cyclohexen-1-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-cyclohexen-1-one 10V, Positive-QTOFsplash10-03di-2900000000-cca81ab2bedb68bce3f02015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-cyclohexen-1-one 20V, Positive-QTOFsplash10-03dl-9600000000-00a40eb8708d4a5559052015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-cyclohexen-1-one 40V, Positive-QTOFsplash10-0fr6-9000000000-250c27e7e382080efd082015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-cyclohexen-1-one 10V, Negative-QTOFsplash10-0a4i-0900000000-78ee914e3e8d05f6bb082015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-cyclohexen-1-one 20V, Negative-QTOFsplash10-0a4i-1900000000-b3c47a5b842e03a8b1de2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-cyclohexen-1-one 40V, Negative-QTOFsplash10-052f-9100000000-93eade932b987d1bcbe82015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-cyclohexen-1-one 10V, Negative-QTOFsplash10-0a4i-0900000000-793dd728af605c3456d02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-cyclohexen-1-one 20V, Negative-QTOFsplash10-0a4i-2900000000-78b0d1d441bcec4d99b62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-cyclohexen-1-one 40V, Negative-QTOFsplash10-0aou-9500000000-e63a3ea6ef4ce3b9c8e22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-cyclohexen-1-one 10V, Positive-QTOFsplash10-03di-6900000000-88e308425a9ba051e4832021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-cyclohexen-1-one 20V, Positive-QTOFsplash10-00kf-9000000000-d82d3bb51673016cec572021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-cyclohexen-1-one 40V, Positive-QTOFsplash10-014l-9000000000-fb77fef4cd4e147649ea2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>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 IDC00011600
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
MarkerDB IDNot Available
Good Scents 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.. .