Record Information
Version1.0
Creation date2010-04-08 22:08:24 UTC
Update date2018-05-28 23:21:09 UTC
Primary IDFDB009066
Secondary Accession Numbers
  • FDB014897
Chemical Information
FooDB Namealpha-Campholene acetate
Descriptionalpha-Campholene acetate, also known as a-campholene acetic acid, belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. alpha-Campholene acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number1727-68-0
Structure
Thumb
Synonyms
SynonymSource
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
Campholenyl acetate, alpha-biospider
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H20O2
IUPAC name2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethyl acetate
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
Isomeric SMILESCC(=O)OCCC1CC=C(C)C1(C)C
Average Molecular Weight196.286
Monoisotopic Molecular Weight196.146329884
Classification
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
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-4900000000-807d66676d9ca111f60eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1900000000-e49a466536d4dd86b7b2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-4900000000-08f60b252dbda5b4f009JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxu-9100000000-ef26c66adea15f5b8acbJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-3900000000-56739e7a8eae36843fd2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9400000000-a32d3a469d9df98dae68JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9300000000-ae6e62ea093e89f8325bJSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61270
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID491
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1459301
SuperScent IDNot Available
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
sweet
  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.
ionone
  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