ALPHA-DAMASCONE (CHEM005266)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:59:55 UTC
Update Date2016-11-09 01:09:30 UTC
Accession NumberCHEM005266
Identification
Common NameALPHA-DAMASCONE
ClassSmall Molecule
DescriptionAn enone with a trimethylcyclohexenyl substituent at C-1.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-butenoneChEBI
1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-trans-2-buten-1-oneChEBI
4-(2,6,6-Trimethyl-2-cyclohexenyl)-2-buten-4-oneChEBI
alpha-DamasconeChEBI
TMCHBChEBI
a-DamasconeGenerator
Α-damasconeGenerator
Chemical FormulaC13H20O
Average Molecular Mass192.302 g/mol
Monoisotopic Mass192.151 g/mol
CAS Registry Number43052-87-5
IUPAC Name(2E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one
Traditional Nameα-damascone
SMILES[H]\C(C)=C(\[H])C(=O)C1C(C)=CCCC1(C)C
InChI IdentifierInChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7-8,12H,6,9H2,1-4H3/b7-5+
InChI KeyCRIGTVCBMUKRSL-FNORWQNLSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentEnones
Alternative Parents
Substituents
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
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 Solubility0.095 g/LALOGPS
logP3.96ALOGPS
logP3.83ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)18.99ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity62.14 m³·mol⁻¹ChemAxon
Polarizability23.13 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1900000000-8675e55f5759574ae35bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fr6-7900000000-749f4653808f708054beSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbc-9200000000-e467c3cb28113eaf2279Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-303bb1df1a0508b3e259Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-2900000000-712993950732313f3fb4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kg7-4900000000-a0897c88521c576ce3bbSpectrum
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
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID53220
PubChem Compound ID5366077
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=12581281
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=15575784
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=16348390
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=18031884
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=18031900
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=3180787