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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:42:10 UTC
Update Date2022-03-07 02:52:55 UTC
HMDB IDHMDB0031296
Secondary Accession Numbers
  • HMDB31296
Metabolite Identification
Common Name(E)-2-Octen-1-ol
Description(E)-2-Octen-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. Thus, (e)-2-octen-1-ol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on (E)-2-Octen-1-ol.
Structure
Data?1563862106
Synonyms
ValueSource
(2E)-2-Octen-1-olHMDB
(e)-2-OctenolHMDB
(e)-Oct-2-en-1-olHMDB
(e)-Oct-2-enolHMDB
2-(e)-Octen-1-olHMDB
FEMA 3887HMDB
trans-1-Oct-2-enolHMDB
trans-2-Octen-1-olHMDB
trans-2-OctenolHMDB
Chemical FormulaC8H16O
Average Molecular Weight128.212
Monoisotopic Molecular Weight128.120115134
IUPAC Name(2Z)-oct-2-en-1-ol
Traditional Name(2Z)-oct-2-en-1-ol
CAS Registry Number18409-17-1
SMILES
CCCCC\C=C/CO
InChI Identifier
InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h6-7,9H,2-5,8H2,1H3/b7-6-
InChI KeyAYQPVPFZWIQERS-SREVYHEPSA-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 Descriptors
Ontology
Disposition

Biological location

Source

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point88.00 °C. @ 11.00 mm HgThe Good Scents Company Information System
Water Solubility1855 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.674 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.18 g/LALOGPS
logP2.89ALOGPS
logP2.38ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)16.08ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity41.5 m³·mol⁻¹ChemAxon
Polarizability16.26 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]+132.16431661259
DarkChem[M-H]-128.43231661259
DeepCCS[M+H]+135.53230932474
DeepCCS[M-H]-133.43830932474
DeepCCS[M-2H]-169.3630932474
DeepCCS[M+Na]+144.19330932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(E)-2-Octen-1-olCCCCC\C=C/CO1583.2Standard polar33892256
(E)-2-Octen-1-olCCCCC\C=C/CO1039.1Standard non polar33892256
(E)-2-Octen-1-olCCCCC\C=C/CO1060.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(E)-2-Octen-1-ol,1TMS,isomer #1CCCCC/C=C\CO[Si](C)(C)C1190.2Semi standard non polar33892256
(E)-2-Octen-1-ol,1TBDMS,isomer #1CCCCC/C=C\CO[Si](C)(C)C(C)(C)C1403.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (E)-2-Octen-1-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0adl-9000000000-0624d6d06e3636f100b92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-2-Octen-1-ol GC-MS (1 TMS) - 70eV, Positivesplash10-05ic-9500000000-605c89e428d43c3820842017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-2-Octen-1-ol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-2-Octen-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 - (E)-2-Octen-1-ol 10V, Positive-QTOFsplash10-03fr-1900000000-fedce33772cacafa9e222016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Octen-1-ol 20V, Positive-QTOFsplash10-03di-6900000000-e960b9c9d9a0c93b827b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Octen-1-ol 40V, Positive-QTOFsplash10-052f-9000000000-4713a4951d9f54daca752016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Octen-1-ol 10V, Negative-QTOFsplash10-004i-2900000000-dbeb18da728a3c1ef0a82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Octen-1-ol 20V, Negative-QTOFsplash10-004i-5900000000-13b1fdd52e2a4f9679782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Octen-1-ol 40V, Negative-QTOFsplash10-052g-9100000000-fd3f4f266369266ecd102016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Octen-1-ol 10V, Positive-QTOFsplash10-0a4l-9000000000-76b8858c6edb36ce1ab82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Octen-1-ol 20V, Positive-QTOFsplash10-052f-9000000000-136a27294f30613849092021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Octen-1-ol 40V, Positive-QTOFsplash10-0a4l-9000000000-9c5c370b53b6397f22ad2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Octen-1-ol 10V, Negative-QTOFsplash10-004i-0900000000-e8448bc978ba2df6edde2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Octen-1-ol 20V, Negative-QTOFsplash10-004i-1900000000-72ac0eea5f1c0c1481a22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Octen-1-ol 40V, Negative-QTOFsplash10-0ldi-9000000000-6bc0019ad0e97cea8e782021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003346
KNApSAcK IDC00055580
Chemspider ID4517064
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5364959
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1048181
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.