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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:59:23 UTC
Update Date2019-07-23 06:32:31 UTC
HMDB IDHMDB0040448
Secondary Accession Numbers
  • HMDB40448
Metabolite Identification
Common Name2-(1-Methylpropyl)cyclohexanone
Description2-(1-Methylpropyl)cyclohexanone, also known as 2-sec-butyl-cyclohexanone or cyclohexanone, sec-butyl, # 1, 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. 2-(1-Methylpropyl)cyclohexanone is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-(1-Methylpropyl)cyclohexanone is a flavouring ingredient. 2-(1-Methylpropyl)cyclohexanone is a camphor, fresh, and minty.
Structure
Data?1563863551
Synonyms
ValueSource
2-(1-Methylpropyl)-cyclohexanoneHMDB
2-Sec-butyl-cyclohexanoneHMDB
2-Sec-butylcyclohexan-1-oneHMDB
2-Sec-butylcyclohexanoneHMDB
Cyclohexanone, 2-sec-butyl- (7ci,8ci)HMDB
Cyclohexanone, sec-butyl, # 1HMDB
Cyclohexanone, sec-butyl, # 2HMDB
Cyclohexanone, sec.-butyl, # 2HMDB
FEMA 3261HMDB
FreskomentheHMDB
O-Sec-butylcyclohexanoneHMDB
Chemical FormulaC10H18O
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
IUPAC Name2-(butan-2-yl)cyclohexan-1-one
Traditional Name2-(sec-butyl)cyclohexan-1-one
CAS Registry Number14765-30-1
SMILES
CCC(C)C1CCCCC1=O
InChI Identifier
InChI=1S/C10H18O/c1-3-8(2)9-6-4-5-7-10(9)11/h8-9H,3-7H2,1-2H3
InChI KeyRQXTZKGDMNIWJF-UHFFFAOYSA-N
Chemical Taxonomy
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
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.48 g/LALOGPS
logP2.91ALOGPS
logP3.21ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.57 m³·mol⁻¹ChemAxon
Polarizability18.82 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)splash10-0002-9000000000-8b1cb6eba8248c0a5993Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-8b1cb6eba8248c0a5993Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9400000000-fef6f1f9d9a556926fe7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1900000000-7bc98a7b04444804de14Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9400000000-328cf666add7406b17ddSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0lk9-9000000000-c3e824a3ca7b8345868eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-1201ac895e9cf150754bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-2900000000-671df6673d976d2909bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-9200000000-889602a46e19979a34cdSpectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020201
KNApSAcK IDNot Available
Chemspider ID55659
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61771
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.. .