Record Information
Version1.0
Creation date2010-04-08 22:09:07 UTC
Update date2018-05-28 23:27:55 UTC
Primary IDFDB010416
Secondary Accession Numbers
  • FDB006956
  • FDB015479
Chemical Information
FooDB Name4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-one
Description4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-one, also known as damascone, belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. 4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-one is a blackcurrant, floral, and fruity tasting compound. Based on a literature review a significant number of articles have been published on 4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-one.
CAS Number35044-68-9
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP4.2ALOGPS
logP4.04ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity61.9 m³·mol⁻¹ChemAxon
Polarizability23.32 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H20O
IUPAC name(2E)-1-(2,6,6-trimethylcyclohex-1-en-1-yl)but-2-en-1-one
InChI IdentifierInChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7H,6,8-9H2,1-4H3/b7-5+
InChI KeyBGTBFNDXYDYBEY-FNORWQNLSA-N
Isomeric SMILESC\C=C\C(=O)C1=C(C)CCCC1(C)C
Average Molecular Weight192.2973
Monoisotopic Molecular Weight192.151415262
Classification
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 DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSDamascene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0gkc-4900000000-f43a30febb042e2a67c2Spectrum
Predicted GC-MSDamascene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1900000000-f4246e1a7a0324097f172016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fr6-7900000000-64f2890bef8111d8879e2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-9200000000-cd02edb59297970b06672016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-7aa0b052ddabf7a4ce022016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-2900000000-3fcb681c59ac29a57e7b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kg7-4900000000-4dd3757fd6b10276e71a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-3fd2c06baba7e6049d2f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-1d8e8b890d12d71837952021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-8900000000-5ce7f14d11529753693a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01bc-0900000000-bc6e2f8dcbaa2f10a5e92021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00fr-2900000000-8d3a7447fec3cb6670102021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05gl-8900000000-caab6f92a3aee373a59b2021-09-24View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
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 ID3747
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1445671
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
No data available in table
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference