Record Information
Version1.0
Creation date2010-04-08 22:07:57 UTC
Update date2015-07-20 22:19:07 UTC
Primary IDFDB008151
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Methyl-2-cyclohexen-1-one
Description3-Methylcyclohex-2-en-1-one, also known as MCH or 3-methylcyclohex-2-en-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-Methylcyclohex-2-en-1-one exists as a solid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule. 3-Methylcyclohex-2-en-1-one is a caramel, cherry, and nut.
CAS Number1193-18-6
Structure
Thumb
Synonyms
SynonymSource
3-Methyl-2-cyclohexene-1-oneHMDB
3-Methyl-2-cyclohexenoneHMDB
3-Methyl-2-cyclohexenone-1HMDB
FEMA 3360HMDB
Ghl.PD_Mitscher_leg0.699HMDB
MCHHMDB
MethylcyclohexenoneHMDB
SeudenoneHMDB
MCH CPDMeSH
3-Methyl-2-cyclohexen-1-oneMeSH
3-Methylcyclohex-2-en-1-oneHMDB
2-Cyclohexen-1-one, 3-methyl-biospider
3-methyl-2-cyclohexenone-1biospider
ghl.PD_Mitscher_leg0.699biospider
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H10O
IUPAC name3-methylcyclohex-2-en-1-one
InChI IdentifierInChI=1S/C7H10O/c1-6-3-2-4-7(8)5-6/h5H,2-4H2,1H3
InChI KeyIITQJMYAYSNIMI-UHFFFAOYSA-N
Isomeric SMILESCC1=CC(=O)CCC1
Average Molecular Weight110.1537
Monoisotopic Molecular Weight110.073164942
Classification
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:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 76.33%; H 9.15%; O 14.52%DFC
Melting PointMp -21°DFC
Boiling PointBp12 78-79°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 0.97DFC
Refractive Indexn20D 1.4947DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9100000000-1f14f50705992aa13677View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9100000000-1f14f50705992aa13677View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0hhc-9000000000-04df37fc0db905815eecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2900000000-cca81ab2bedb68bce3f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-9600000000-00a40eb8708d4a555905View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fr6-9000000000-250c27e7e382080efd08View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-78ee914e3e8d05f6bb08View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1900000000-b3c47a5b842e03a8b1deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9100000000-93eade932b987d1bcbe8View in MoNA
ChemSpider ID13855
ChEMBL IDCHEMBL3139347
KEGG Compound IDNot Available
Pubchem Compound ID14511
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31541
CRC / DFC (Dictionary of Food Compounds) IDDCQ70-P:DCQ70-P
EAFUS ID2300
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1035921
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
nut
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
caramel
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
phenolic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cherry
  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