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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:10 UTC
Update Date2021-10-13 06:02:26 UTC
HMDB IDHMDB0029704
Secondary Accession Numbers
  • HMDB29704
Metabolite Identification
Common Name1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one
Description1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one.
Structure
Data?1582753454
Synonyms
ValueSource
Allyl alpha-iononeHMDB
Allyl iononeHMDB
Allyl-a-iononeHMDB
Cetone VHMDB
FEMA 2033HMDB
HexalonHMDB
PolyoneHMDB
Chemical FormulaC16H24O
Average Molecular Weight232.3612
Monoisotopic Molecular Weight232.18271539
IUPAC Name(1E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one
Traditional Name(1E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one
CAS Registry Number79-78-7
SMILES
CC1=CCCC(C)(C)C1\C=C\C(=O)CCC=C
InChI Identifier
InChI=1S/C16H24O/c1-5-6-9-14(17)10-11-15-13(2)8-7-12-16(15,3)4/h5,8,10-11,15H,1,6-7,9,12H2,2-4H3/b11-10+
InChI KeyFXCYGAGBPZQRJE-ZHACJKMWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Cyclofarsesane sesquiterpenoid
  • Megastigmane sesquiterpenoid
  • Sesquiterpenoid
  • Ionone derivative
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Ketone
  • 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

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point< 25 °CNot Available
Boiling Point422.50 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility19.78 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.470 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0046 g/LALOGPS
logP10(4.79) g/LALOGPS
logP10(4.6) g/LChemAxon
logS10(-4.7) g/LALOGPS
pKa (Strongest Basic)-5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity75.96 m³·mol⁻¹ChemAxon
Polarizability28.05 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-05p6-5940000000-beba5be45477f5c3ad422017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one 10V, Positive-QTOFsplash10-001i-1390000000-ea4eff05669679da083a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one 20V, Positive-QTOFsplash10-05q3-5920000000-d87dbb8ca107ff9e9bda2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one 40V, Positive-QTOFsplash10-0pvl-9410000000-5c6850c33ae5709448802016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one 10V, Negative-QTOFsplash10-001i-0190000000-20c3289c174a5d0de5092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one 20V, Negative-QTOFsplash10-001i-5890000000-15fe54067e90dcd90f372016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one 40V, Negative-QTOFsplash10-00a6-4900000000-d80e4de9b081588ebb052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one 10V, Positive-QTOFsplash10-001i-2960000000-970c92a8fa827f5daecd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one 20V, Positive-QTOFsplash10-0ab9-4900000000-85265409d87491560de12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one 40V, Positive-QTOFsplash10-0a4i-9700000000-4890e1e1236f74a370742021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one 10V, Negative-QTOFsplash10-001i-0090000000-d40d073e08bfd29860362021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one 20V, Negative-QTOFsplash10-0002-0910000000-50b2b0b1139a16cf896f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one 40V, Negative-QTOFsplash10-0ac0-5900000000-243da8f4263cb5a407022021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • 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
FooDB IDFDB000898
KNApSAcK IDNot Available
Chemspider ID4517909
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5365976
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1504331
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  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. [PubMed:16902246 ]
  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. [PubMed:17374880 ]
  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. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.