Record Information
Version1.0
Creation date2010-04-08 22:14:52 UTC
Update date2015-07-21 06:43:36 UTC
Primary IDFDB020201
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-(1-Methylpropyl)cyclohexanone
Description2-(1-Methylpropyl)cyclohexanone 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 a camphor, fresh, and minty tasting compound. Based on a literature review very few articles have been published on 2-(1-Methylpropyl)cyclohexanone.
CAS Number14765-30-1
Structure
Thumb
Synonyms
SynonymSource
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
2-sec-Butylcyclohexan-1-onebiospider
2-sec-Butylcyclohexanonedb_source
Butylcyclohexanone, o-sec-biospider
Cyclohexanone, 2-(1-methylpropyl)-biospider
Cyclohexanone, 2-sec-butyl-biospider
Cyclohexanone, 2-sec-butyl- (7CI,8CI)biospider
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
Chemical FormulaC10H18O
IUPAC name2-(butan-2-yl)cyclohexan-1-one
InChI IdentifierInChI=1S/C10H18O/c1-3-8(2)9-6-4-5-7-10(9)11/h8-9H,3-7H2,1-2H3
InChI KeyRQXTZKGDMNIWJF-UHFFFAOYSA-N
Isomeric SMILESCCC(C)C1CCCCC1=O
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
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
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 77.87%; H 11.76%; O 10.37%DFC
Melting PointNot Available
Boiling PointBp3 66-70°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 0.92DFC
Refractive IndexnD 1.4603DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-(1-Methylpropyl)cyclohexanone, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-8b1cb6eba8248c0a5993Spectrum
GC-MS2-(1-Methylpropyl)cyclohexanone, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-8b1cb6eba8248c0a5993Spectrum
Predicted GC-MS2-(1-Methylpropyl)cyclohexanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a6r-9400000000-fef6f1f9d9a556926fe7Spectrum
Predicted GC-MS2-(1-Methylpropyl)cyclohexanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1900000000-7bc98a7b04444804de142016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9400000000-328cf666add7406b17dd2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0lk9-9000000000-c3e824a3ca7b8345868e2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-1201ac895e9cf150754b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-2900000000-671df6673d976d2909bd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-9200000000-889602a46e19979a34cd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-d2363ae8d4dbdcccda802021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-d22d659d8f33183b96542021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4j-9400000000-b5e55525f06f10f50fd02021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a5j-9700000000-696b4cc2967b3646e8392021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0540-9500000000-4a3684d6a88c0a71b4fd2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-003r-9000000000-fecf27ee4a7b1eadada72021-09-25View Spectrum
NMRNot Available
ChemSpider ID55659
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61771
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40448
CRC / DFC (Dictionary of Food Compounds) IDMMH94-T:MMH94-T
EAFUS ID3387
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1001541
SuperScent ID61771
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
vanilla
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
musty
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
minty
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
fresh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mint
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
peppermint
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
camphor
  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