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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:12 UTC
Update Date2023-02-21 17:20:18 UTC
HMDB IDHMDB0031300
Secondary Accession Numbers
  • HMDB31300
Metabolite Identification
Common Name(±)-(E)-2-Octen-4-ol
Description(±)-(E)-2-Octen-4-ol, also known as (2E)-2-octen-4-ol or 2-octenol-4, belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Based on a literature review very few articles have been published on (±)-(E)-2-Octen-4-ol.
Structure
Data?1677000018
Synonyms
ValueSource
(2E)-2-Octen-4-olHMDB
(e)-2-Octen-4-olHMDB
(e)-Oct-2-en-4-olHMDB
2-Octen-4-olHMDB
2-Octenol-4HMDB
FEMA 3888HMDB
Oct-2-en-4-olHMDB
trans-2-Octen-4-olHMDB
Chemical FormulaC8H16O
Average Molecular Weight128.212
Monoisotopic Molecular Weight128.120115134
IUPAC Name(2E)-oct-2-en-4-ol
Traditional Name2-octen-4-ol
CAS Registry Number20125-81-9
SMILES
CCCCC(O)\C=C\C
InChI Identifier
InChI=1S/C8H16O/c1-3-5-7-8(9)6-4-2/h4,6,8-9H,3,5,7H2,1-2H3/b6-4+
InChI KeyWGDUEFYADBRNKG-GQCTYLIASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentSecondary alcohols
Alternative Parents
Substituents
  • Secondary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point175.00 to 176.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2143 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.518 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.79 g/LALOGPS
logP3.09ALOGPS
logP2.43ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)17.74ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity41.24 m³·mol⁻¹ChemAxon
Polarizability16.51 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]+129.87231661259
DarkChem[M-H]-127.21431661259
DeepCCS[M+H]+132.53430932474
DeepCCS[M-H]-129.98830932474
DeepCCS[M-2H]-166.55330932474
DeepCCS[M+Na]+141.33930932474
AllCCS[M+H]+133.732859911
AllCCS[M+H-H2O]+129.532859911
AllCCS[M+NH4]+137.732859911
AllCCS[M+Na]+138.832859911
AllCCS[M-H]-135.432859911
AllCCS[M+Na-2H]-138.232859911
AllCCS[M+HCOO]-141.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(??)-(E)-2-Octen-4-olCCCCC(O)\C=C\C1330.2Standard polar33892256
(??)-(E)-2-Octen-4-olCCCCC(O)\C=C\C942.4Standard non polar33892256
(??)-(E)-2-Octen-4-olCCCCC(O)\C=C\C997.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(??)-(E)-2-Octen-4-ol,1TMS,isomer #1C/C=C/C(CCCC)O[Si](C)(C)C1095.5Semi standard non polar33892256
(??)-(E)-2-Octen-4-ol,1TBDMS,isomer #1C/C=C/C(CCCC)O[Si](C)(C)C(C)(C)C1302.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (±)-(E)-2-Octen-4-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-00fu-9100000000-5d50493926eeb964f7172017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (±)-(E)-2-Octen-4-ol GC-MS (1 TMS) - 70eV, Positivesplash10-009l-9500000000-5736cf1de77fe95ad3b52017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (±)-(E)-2-Octen-4-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-4-ol 10V, Positive-QTOFsplash10-03fr-0900000000-0571aef1ce1e48a92b222016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-(E)-2-Octen-4-ol 20V, Positive-QTOFsplash10-03fr-7900000000-51f7ba7b888be25f7b8a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-(E)-2-Octen-4-ol 40V, Positive-QTOFsplash10-052f-9000000000-6f02b06b433165e2962c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-(E)-2-Octen-4-ol 10V, Negative-QTOFsplash10-004i-0900000000-48de5599ee10b3a3b29f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-(E)-2-Octen-4-ol 20V, Negative-QTOFsplash10-056r-3900000000-e5346ace564be8319de32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-(E)-2-Octen-4-ol 40V, Negative-QTOFsplash10-0670-9100000000-891c91ea6c427282da3c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-(E)-2-Octen-4-ol 10V, Negative-QTOFsplash10-004i-0900000000-e8448bc978ba2df6edde2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-(E)-2-Octen-4-ol 20V, Negative-QTOFsplash10-0a4i-4900000000-2c7db34ace85b24cf0cc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-(E)-2-Octen-4-ol 40V, Negative-QTOFsplash10-0gb9-9100000000-8f2ca11b002d08014d862021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-(E)-2-Octen-4-ol 10V, Positive-QTOFsplash10-0api-9100000000-221a63d6e5052d93470d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-(E)-2-Octen-4-ol 20V, Positive-QTOFsplash10-0a4i-9000000000-43f01aeddfbb7d4b06c02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-(E)-2-Octen-4-ol 40V, Positive-QTOFsplash10-066u-9000000000-399096c055451b2ce0bd2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB003352
KNApSAcK IDNot Available
Chemspider ID4518104
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5366203
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1594281
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .