You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:08 UTC
Update Date2019-07-23 06:09:24 UTC
HMDB IDHMDB0031741
Secondary Accession Numbers
  • HMDB31741
Metabolite Identification
Common NameConiferan
DescriptionConiferan belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Coniferan is an extremely weak basic (essentially neutral) compound (based on its pKa). Coniferan is a sweet, balsam, and fir tasting compound. Outside of the human body,.
Structure
Data?1563862164
Synonyms
ValueSource
2-(1,1-Dimethylpropyl)cyclohexyl acetateHMDB
2-Tert-amylcyclohexylacetateHMDB
2-Tert-pentylcyclohexyl acetateHMDB
Amylcyclohexyl acetate (mixed isomers)HMDB
Cyclohexanol, 2-(1,1-dimethylpropyl)-, 1-acetateHMDB
Cyclohexanol, 2-(1,1-dimethylpropyl)-, acetateHMDB
Cyclohexanol, 2-tert-pentyl-, acetateHMDB
2-(2-Methylbutan-2-yl)cyclohexyl acetic acidGenerator
ConiferanMeSH
Chemical FormulaC13H24O2
Average Molecular Weight212.3285
Monoisotopic Molecular Weight212.177630012
IUPAC Name2-(2-methylbutan-2-yl)cyclohexyl acetate
Traditional Name2-(2-methylbutan-2-yl)cyclohexyl acetate
CAS Registry Number67874-72-0
SMILES
CCC(C)(C)C1CCCCC1OC(C)=O
InChI Identifier
InChI=1S/C13H24O2/c1-5-13(3,4)11-8-6-7-9-12(11)15-10(2)14/h11-12H,5-9H2,1-4H3
InChI KeyYEVACTAGDANHRH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

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 Solubility0.012 g/LALOGPS
logP4.33ALOGPS
logP3.56ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity61.12 m³·mol⁻¹ChemAxon
Polarizability25.34 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9500000000-4e9ec53d2c7f17ca09b3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2980000000-32ab271f20b35ebfe62dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0h9r-9810000000-24c0ded44ef486cdc51fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-015i-9100000000-2068d6586e1dd5cb6162Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03xr-1690000000-83eb5bd07c8f73f8b38aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02t9-4930000000-888656d54edd1d84ad46Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pvm-9600000000-539180f8641ecbfb480eSpectrum
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
FoodDB IDFDB008410
KNApSAcK IDNot Available
Chemspider ID56046
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62240
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH 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.. .