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Record Information
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:22 UTC
Update Date2021-10-13 06:24:22 UTC
Secondary Accession Numbers
  • HMDB32542
Metabolite Identification
Common Nametrans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol
Descriptiontrans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Based on a literature review a small amount of articles have been published on trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol.
SynonymsNot Available
Chemical FormulaC12H22O
Average Molecular Weight182.3025
Monoisotopic Molecular Weight182.167065326
IUPAC Name(3E)-2,4,8-trimethylnona-3,7-dien-2-ol
Traditional Name(3E)-2,4,8-trimethylnona-3,7-dien-2-ol
CAS Registry Number479547-57-4
InChI Identifier
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAcyclic monoterpenoids
Alternative Parents
  • Acyclic monoterpenoid
  • Tertiary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available

Biological location


Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
Melting PointNot AvailableNot Available
Boiling Point70.00 to 72.00 °C. @ 1.50 mm HgThe Good Scents Company Information System
Water Solubility34.06 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.976 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Water Solubility0.34 g/LALOGPS
logP10(3.79) g/LALOGPS
logP10(3.2) g/LChemAxon
logS10(-2.7) g/LALOGPS
pKa (Strongest Acidic)18ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity60.24 m³·mol⁻¹ChemAxon
Polarizability23.18 ųChemAxon
Number of Rings0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference

Predicted Kovats Retention Indices


MetaboliteSMILESKovats RI ValueColumn TypeReference
trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-olCC(C)=CCC\C(C)=C\C(C)(C)O1601.9Standard polar33892256
trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-olCC(C)=CCC\C(C)=C\C(C)(C)O1250.8Standard non polar33892256
trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-olCC(C)=CCC\C(C)=C\C(C)(C)O1290.9Semi standard non polar33892256


Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol,1TMS,isomer #1CC(C)=CCC/C(C)=C/C(C)(C)O[Si](C)(C)C1382.6Semi standard non polar33892256
trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol,1TBDMS,isomer #1CC(C)=CCC/C(C)=C/C(C)(C)O[Si](C)(C)C(C)(C)C1617.2Semi standard non polar33892256
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
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 IDFDB010418
KNApSAcK IDNot Available
Chemspider ID10725082
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21972054
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1590441
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. (). EAFUS: Everything Added to Food in the United States.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.