CAMPHOLENE ACETATE (CHEM004979)

Record Information
Version1.0
Creation Date2016-05-19 01:56:58 UTC
Update Date2026-04-04 22:23:25 UTC
Accession NumberCHEM004979
Identification
Common NameCAMPHOLENE ACETATE
ClassSmall Molecule
Description
xi-Campholene acetate is found in fruits. xi-Campholene acetate is a flavouring ingredient. alpha-Campholene acetate is a constituent of Juniperus communis (juniper
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
a-Campholene acetateGenerator
a-Campholene acetic acidGenerator
alpha-Campholene acetic acidGenerator
Α-campholene acetateGenerator
Α-campholene acetic acidGenerator
1-Acetoxy-2-(2,2,3-trimethyl-3-cyclopentenyl)ethaneHMDB
2,2,3-Trimethyl-3-cyclopentene-1-ethanol acetateHMDB
2,2,3-Trimethylcyclopent-3-ene-1-ethyl acetateHMDB
2-(2,2,3-Trimethyl-3-cyclopentenyl)ethyl acetateHMDB
3-Cyclopentene-1-ethanol, 2,2,3-trimethyl-, acetateHMDB
alpha-Campholenyl acetateHMDB
Campholene acetateHMDB
2-(2,2,3-Trimethylcyclopent-3-en-1-yl)ethyl acetic acidGenerator
Chemical FormulaC12H20O2
Average Molecular Mass196.286 g/mol
Monoisotopic Mass196.146 g/mol
CAS Registry Number1727-68-0
IUPAC Name2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethyl acetate
Traditional Name2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethyl acetate
SMILESCC(=O)OCCC1CC=C(C)C1(C)C
InChI IdentifierInChI=1S/C12H20O2/c1-9-5-6-11(12(9,3)4)7-8-14-10(2)13/h5,11H,6-8H2,1-4H3
InChI KeyHBRWKAJTMKFEQR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMonocyclic monoterpenoids
Alternative Parents
Substituents
  • Monocyclic monoterpenoid
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.17 g/LALOGPS
logP4.09ALOGPS
logP2.43ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity57.66 m³·mol⁻¹ChemAxon
Polarizability23.28 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0032193
FooDB IDFDB009066
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID55209
ChEBI ID172065
PubChem Compound ID61270
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10.
3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20.
4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
5. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
6. The lipid handbook with CD-ROM