Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:41:45 UTC
Update Date2022-03-07 02:56:29 UTC
HMDB IDHMDB0040151
Secondary Accession Numbers
  • HMDB40151
Metabolite Identification
Common Name(2E,4E)-2,4-Octadien-1-ol
Description(2E,4E)-2,4-Octadien-1-ol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review a small amount of articles have been published on (2E,4E)-2,4-Octadien-1-ol.
Structure
Data?1563863497
Synonyms
ValueSource
(2E,4E)-Octa-2,4-dienolHMDB
(e,e)-2,4-Octadien-1-olHMDB
FEMA 3956HMDB
Chemical FormulaC8H14O
Average Molecular Weight126.1962
Monoisotopic Molecular Weight126.10446507
IUPAC Name(2Z,4E)-octa-2,4-dien-1-ol
Traditional Name(2Z,4E)-octa-2,4-dien-1-ol
CAS Registry Number18409-20-6
SMILES
CCC\C=C\C=C/CO
InChI Identifier
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h4-7,9H,2-3,8H2,1H3/b5-4+,7-6-
InChI KeyLMBAOEUOOJDUBP-DEQVHDEQSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point75.00 °C. @ 0.50 mm HgThe Good Scents Company Information System
Water Solubility2882 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.102 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.89 g/LALOGPS
logP2.67ALOGPS
logP2.02ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)16.21ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity42.62 m³·mol⁻¹ChemAxon
Polarizability15.71 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+132.50731661259
DarkChem[M-H]-127.35431661259
DeepCCS[M+H]+131.40830932474
DeepCCS[M-H]-129.24630932474
DeepCCS[M-2H]-165.44530932474
DeepCCS[M+Na]+140.24630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(2E,4E)-2,4-Octadien-1-olCCC\C=C\C=C/CO1693.4Standard polar33892256
(2E,4E)-2,4-Octadien-1-olCCC\C=C\C=C/CO1068.2Standard non polar33892256
(2E,4E)-2,4-Octadien-1-olCCC\C=C\C=C/CO1124.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(2E,4E)-2,4-Octadien-1-ol,1TMS,isomer #1CCC/C=C/C=C\CO[Si](C)(C)C1249.0Semi standard non polar33892256
(2E,4E)-2,4-Octadien-1-ol,1TBDMS,isomer #1CCC/C=C/C=C\CO[Si](C)(C)C(C)(C)C1473.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (2E,4E)-2,4-Octadien-1-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-661f7b4897028567773e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2E,4E)-2,4-Octadien-1-ol GC-MS (1 TMS) - 70eV, Positivesplash10-00bi-9400000000-7eaefb0ea9d5f38cd24d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2E,4E)-2,4-Octadien-1-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 - (2E,4E)-2,4-Octadien-1-ol 10V, Positive-QTOFsplash10-0a6r-0900000000-80808f814e2e184ef9892017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,4E)-2,4-Octadien-1-ol 20V, Positive-QTOFsplash10-0a4i-6900000000-3fb31c5e24c1ede9dc942017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,4E)-2,4-Octadien-1-ol 40V, Positive-QTOFsplash10-0k9f-9000000000-db7ec1bf320ae56602592017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,4E)-2,4-Octadien-1-ol 10V, Negative-QTOFsplash10-004i-1900000000-5868eb566b88535e146e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,4E)-2,4-Octadien-1-ol 20V, Negative-QTOFsplash10-004i-3900000000-09dc58e3f3911b960bf42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,4E)-2,4-Octadien-1-ol 40V, Negative-QTOFsplash10-054p-9100000000-07d9e0382721e4d795ff2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,4E)-2,4-Octadien-1-ol 10V, Negative-QTOFsplash10-004i-1900000000-e2ad5b8dd52708b271a42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,4E)-2,4-Octadien-1-ol 20V, Negative-QTOFsplash10-0pk9-9500000000-36c567e742284df5f5ee2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,4E)-2,4-Octadien-1-ol 40V, Negative-QTOFsplash10-0gb9-9000000000-2ed641ab66eeb913603d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,4E)-2,4-Octadien-1-ol 10V, Positive-QTOFsplash10-069s-9000000000-8ae5a88b78c72cb576a52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,4E)-2,4-Octadien-1-ol 20V, Positive-QTOFsplash10-067i-9000000000-56216539a8194d0595b42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,4E)-2,4-Octadien-1-ol 40V, Positive-QTOFsplash10-066r-9000000000-0437c7f72e55b1148dcf2021-09-22Wishart 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 IDFDB019849
KNApSAcK IDNot Available
Chemspider ID30777481
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12180845
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1048091
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.