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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:39 UTC
Update Date2021-10-13 06:22:43 UTC
HMDB IDHMDB0032238
Secondary Accession Numbers
  • HMDB32238
Metabolite Identification
Common Name(+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol
Description(+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-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-4,8-Dimethyl-3,7-nonadien-2-ol.
Structure
Data?1563862236
Synonyms
ValueSource
(3E)-4,8-Dimethyl-3,7-nonadien-2-olHMDB
4,8-Dimethyl-3,7-nonadien-2-olHMDB
4,8-Dimethylnona-3,7-dien-2-olHMDB
Chemical FormulaC11H20O
Average Molecular Weight168.2759
Monoisotopic Molecular Weight168.151415262
IUPAC Name(3E)-4,8-dimethylnona-3,7-dien-2-ol
Traditional Name(3E)-4,8-dimethylnona-3,7-dien-2-ol
CAS Registry Number67845-50-5
SMILES
CC(O)\C=C(/C)CCC=C(C)C
InChI Identifier
InChI=1S/C11H20O/c1-9(2)6-5-7-10(3)8-11(4)12/h6,8,11-12H,5,7H2,1-4H3/b10-8+
InChI KeyNYPOJSCNHYUZRG-CSKARUKUSA-N
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
Substituents
  • Acyclic monoterpenoid
  • Fatty alcohol
  • Fatty acyl
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point234.00 to 235.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility97.04 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.627 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.1 g/LALOGPS
logP10(3.22) g/LALOGPS
logP10(2.92) g/LChemAxon
logS10(-2.2) g/LALOGPS
pKa (Strongest Acidic)17.16ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.6 m³·mol⁻¹ChemAxon
Polarizability21.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+144.23831661259
DarkChem[M-H]-138.53831661259

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol,1TMS,#1CC(C)=CCC/C(C)=C/C(C)O[Si](C)(C)C1345.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
(+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol,1TBDMS,#1CC(C)=CCC/C(C)=C/C(C)O[Si](C)(C)C(C)(C)C1577.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-066r-9500000000-4680c3ec77feca0660392017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol GC-MS (1 TMS) - 70eV, Positivesplash10-00vi-9420000000-df03d8e09ba1489984082017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol 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 - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol 10V, Positive-QTOFsplash10-0udi-1900000000-fae1cf1853f7f415417c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol 20V, Positive-QTOFsplash10-0uxr-6900000000-dadb39c962f0871378092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol 40V, Positive-QTOFsplash10-014i-9200000000-82da78743d1bac051a632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol 10V, Negative-QTOFsplash10-014i-0900000000-a8d35312a88c30c767482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol 20V, Negative-QTOFsplash10-014j-0900000000-5e2b35668c4cc40101c62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol 40V, Negative-QTOFsplash10-0a4i-7900000000-d77555255b4b9de6634c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol 10V, Positive-QTOFsplash10-02ta-9400000000-35e1253a9b04091355072021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol 20V, Positive-QTOFsplash10-00lr-9000000000-30dd1ea1a52f393417532021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol 40V, Positive-QTOFsplash10-0006-9000000000-4f4c857f2f050d197fa52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol 10V, Negative-QTOFsplash10-01b9-0900000000-063a67f1af710b832bc72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol 20V, Negative-QTOFsplash10-00xr-0900000000-199c1d4c40eabe74a7eb2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol 40V, Negative-QTOFsplash10-06vi-9300000000-c38d77fd3355dadc29892021-09-25Wishart 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 IDFDB009321
KNApSAcK IDNot Available
Chemspider ID4517762
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5365818
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1383291
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. (). 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.