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
DescriptionFlavouring ingredient
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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
Physico-Chemical Properties - Experimental
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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-8b1cb6eba8248c0a5993View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-8b1cb6eba8248c0a5993View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9400000000-fef6f1f9d9a556926fe7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1900000000-7bc98a7b04444804de14View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9400000000-328cf666add7406b17ddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0lk9-9000000000-c3e824a3ca7b8345868eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-1201ac895e9cf150754bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-2900000000-671df6673d976d2909bdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-9200000000-889602a46e19979a34cdView in MoNA
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
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