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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:52:38 UTC
Update Date2023-02-21 17:22:44 UTC
HMDB IDHMDB0032913
Secondary Accession Numbers
  • HMDB32913
Metabolite Identification
Common Name4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone
Description4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone, also known as 7,8-dihydro-beta-ionone, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a significant number of articles have been published on 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone.
Structure
Thumb
Synonyms
ValueSource
7,8-Dihydro-beta-iononeChEBI
Dihydro-beta-iononeChEBI
7,8-Dihydro-b-iononeGenerator
7,8-Dihydro-β-iononeGenerator
Dihydro-b-iononeGenerator
Dihydro-β-iononeGenerator
4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone, 9ciHMDB
4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)butan-2-oneHMDB
4-(2,6,6-Trimethyl-1-cyclohexenyl)-2-butanoneHMDB
4-(2,6,6-Trimethylcyclohex-1-en-1-yl)butan-2-oneHMDB
5-Megastigmen-9-oneHMDB
7,8-dehydro-beta-IononeHMDB
alpha,beta-dihydro-beta-IononeHMDB
Oxidized latia luciferinHMDB
Oxidized-latia-luciferinHMDB
Chemical FormulaC13H22O
Average Molecular Weight194.3132
Monoisotopic Molecular Weight194.167065326
IUPAC Name4-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-one
Traditional Namedihydro-β-ionone
CAS Registry Number17283-81-7
SMILES
CC(=O)CCC1=C(C)CCCC1(C)C
InChI Identifier
InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3
InChI KeyQJJDNZGPQDGNDX-UHFFFAOYSA-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
  • Megastigmane sesquiterpenoid
  • Sesquiterpenoid
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point261.00 to 262.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility48 mg/L @ 20 °C (exp)The Good Scents Company Information System
LogP3.990 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010896
KNApSAcK IDC00052151
Chemspider ID453036
KEGG Compound IDC03527
BioCyc IDOXIDIZED-LATIA-LUCIFERIN
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound519382
PDB IDNot Available
ChEBI ID18015
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1019322
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.