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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:40:01 UTC
Update Date2022-03-07 02:52:46 UTC
HMDB IDHMDB0030952
Secondary Accession Numbers
  • HMDB30952
Metabolite Identification
Common Name2-Hexen-1-ol
Description2-Hexen-1-ol (CAS: 2305-21-7), also known as 2-hexenyl alcohol, 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. The E-isomer has been isolated from tea and is a constituent of many fruits (e.g. apples, grapes). It is also present in asparagus (cooked or raw), cooked potato, cooked beef, beer, cognac, white wine, soybean and olives. The Z-isomer is found in cereals and cereal products, currants, and hops. The Z-isomer is also a food flavouring for baked goods and candies, producing a fresher note than the E-isomer.
Structure
Data?1593196382
Synonyms
ValueSource
(e)-2-Hexen-1-olChEBI
(e)-2-HexenolChEBI
2-(e)-HexenolChEBI
trans-2-Hexen-1-olChEBI
trans-2-HexenolChEBI
trans-Hex-2-en-1-olChEBI
2-HexenolHMDB
2-Hexenyl alcoholHMDB
3-Propylallyl alcoholHMDB
FEMA 2562HMDB
Hex-2-en-1-olHMDB
(2E)-2-Hexen-1-olHMDB
(E)-2-Hexene-1-olHMDB
1-Hydroxy-2-trans-hexeneHMDB
2-Hexen-1-olHMDB
n-Hex-trans-2-en-1-olHMDB
trans-2-Hexene-1-olHMDB
trans-4-Ethyl-2-buten-1-olHMDB
Chemical FormulaC6H12O
Average Molecular Weight100.1589
Monoisotopic Molecular Weight100.088815006
IUPAC Name(2E)-hex-2-en-1-ol
Traditional Name(2E)-hex-2-en-1-ol
CAS Registry Number928-95-0
SMILES
CCC\C=C\CO
InChI Identifier
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4+
InChI KeyZCHHRLHTBGRGOT-SNAWJCMRSA-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
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point158.00 to 160.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility16000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.655 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility13.5 g/LALOGPS
logP1.79ALOGPS
logP1.49ChemAxon
logS-0.87ALOGPS
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 Count3ChemAxon
Refractivity32.3 m³·mol⁻¹ChemAxon
Polarizability12.47 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]+122.76531661259
DarkChem[M-H]-118.15731661259
DeepCCS[M+H]+126.67330932474
DeepCCS[M-H]-124.6730932474
DeepCCS[M-2H]-160.36530932474
DeepCCS[M+Na]+134.83930932474
AllCCS[M+H]+125.232859911
AllCCS[M+H-H2O]+120.732859911
AllCCS[M+NH4]+129.332859911
AllCCS[M+Na]+130.532859911
AllCCS[M-H]-130.832859911
AllCCS[M+Na-2H]-134.632859911
AllCCS[M+HCOO]-138.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Hexen-1-olCCC\C=C\CO1353.1Standard polar33892256
2-Hexen-1-olCCC\C=C\CO835.2Standard non polar33892256
2-Hexen-1-olCCC\C=C\CO865.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Hexen-1-ol,1TMS,isomer #1CCC/C=C/CO[Si](C)(C)C1003.9Semi standard non polar33892256
2-Hexen-1-ol,1TBDMS,isomer #1CCC/C=C/CO[Si](C)(C)C(C)(C)C1215.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Hexen-1-ol EI-B (Non-derivatized)splash10-0a4l-9000000000-0339132bed8a2355e1932017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Hexen-1-ol EI-B (Non-derivatized)splash10-0a4l-9000000000-0339132bed8a2355e1932018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hexen-1-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-905aec0105ffaa0f8a542016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hexen-1-ol GC-MS (1 TMS) - 70eV, Positivesplash10-00b9-9300000000-2528fa590b230a01811d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hexen-1-ol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4l-9000000000-268e830d9630be8d85ce2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexen-1-ol 10V, Positive-QTOFsplash10-0f89-9600000000-968595b8d4e6d3a087802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexen-1-ol 20V, Positive-QTOFsplash10-001i-9200000000-7759daa71c78699b0f932016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexen-1-ol 40V, Positive-QTOFsplash10-0536-9000000000-7b1defe2a4c09cc315ea2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexen-1-ol 10V, Negative-QTOFsplash10-0002-9000000000-04ee26e1d76a08ecd25b2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexen-1-ol 20V, Negative-QTOFsplash10-0002-9000000000-4dfdd27e74949f0bde302016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexen-1-ol 40V, Negative-QTOFsplash10-00l6-9000000000-e40a439f7805bb132a5f2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexen-1-ol 10V, Positive-QTOFsplash10-0006-9000000000-2d161ddd25a52265b7692021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexen-1-ol 20V, Positive-QTOFsplash10-0a4l-9000000000-72de329808cbd75a61a12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexen-1-ol 40V, Positive-QTOFsplash10-0a4l-9000000000-010bb27b911a47cf39472021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexen-1-ol 10V, Negative-QTOFsplash10-0002-9000000000-658fe53778817eb823012021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexen-1-ol 20V, Negative-QTOFsplash10-001j-9000000000-70d4d9b58195f1cbf1672021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexen-1-ol 40V, Negative-QTOFsplash10-0pvl-9000000000-74c141b2d3e87a99fa412021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • 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 IDFDB008090
KNApSAcK IDC00000354
Chemspider ID4476685
KEGG Compound IDNot Available
BioCyc IDTRANS-2-HEXENOL
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5318042
PDB IDNot Available
ChEBI ID141205
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1017731
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.