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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:47:03 UTC
Update Date2021-10-13 06:44:00 UTC
HMDB IDHMDB0034856
Secondary Accession Numbers
  • HMDB34856
Metabolite Identification
Common Name2-Undecen-1-ol
Description2-Undecen-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, 2-undecen-1-ol is considered to be a fatty alcohol. Based on a literature review a significant number of articles have been published on 2-Undecen-1-ol.
Structure
Data?1563862625
SynonymsNot Available
Chemical FormulaC11H22O
Average Molecular Weight170.2918
Monoisotopic Molecular Weight170.167065326
IUPAC Name(2E)-undec-2-en-1-ol
Traditional Name(2E)-undec-2-en-1-ol
CAS Registry Number37617-03-1
SMILES
CCCCCCCC\C=C\CO
InChI Identifier
InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h9-10,12H,2-8,11H2,1H3/b10-9+
InChI KeySKBIQKQBLQHOSU-MDZDMXLPSA-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

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point100.00 to 102.00 °C. @ 2.00 mm HgThe Good Scents Company Information System
Water Solubility67.15 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.410 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.015 g/LALOGPS
logP10(4.67) g/LALOGPS
logP10(3.71) g/LChemAxon
logS10(-4) g/LALOGPS
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 Count8ChemAxon
Refractivity55.3 m³·mol⁻¹ChemAxon
Polarizability22.99 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]+143.4331661259
DarkChem[M-H]-142.97331661259

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Undecen-1-ol,1TMS,#1CCCCCCCC/C=C/CO[Si](C)(C)C1484.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-Undecen-1-ol,1TBDMS,#1CCCCCCCC/C=C/CO[Si](C)(C)C(C)(C)C1704.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Undecen-1-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fs-9100000000-36007415e6bba7c5e1bf2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Undecen-1-ol GC-MS (1 TMS) - 70eV, Positivesplash10-00dj-9400000000-1f188d625e744e03b00d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Undecen-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 - 2-Undecen-1-ol 10V, Positive-QTOFsplash10-0uk9-0900000000-9f9cfa5374bffe87474c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecen-1-ol 20V, Positive-QTOFsplash10-0uk9-6900000000-60abd25b5eb71588cfd82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecen-1-ol 40V, Positive-QTOFsplash10-052f-9100000000-112476126a8fd3959d872016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecen-1-ol 10V, Negative-QTOFsplash10-014i-0900000000-b4d023399be1d8a19d0d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecen-1-ol 20V, Negative-QTOFsplash10-014i-1900000000-97716f44e3077dbbc2472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecen-1-ol 40V, Negative-QTOFsplash10-000f-9600000000-fbe51821fb51d56aff792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecen-1-ol 10V, Positive-QTOFsplash10-0a4i-9000000000-0ada25540cc90e9d14ff2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecen-1-ol 20V, Positive-QTOFsplash10-0a4l-9000000000-24bccea6088650dc90cb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecen-1-ol 40V, Positive-QTOFsplash10-0a4l-9000000000-a2691c6fc4e306e49c832021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecen-1-ol 10V, Negative-QTOFsplash10-014i-0900000000-7a5d95d357c6f78b7dc12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecen-1-ol 20V, Negative-QTOFsplash10-014i-0900000000-d0349c3f8fde6eb117902021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecen-1-ol 40V, Negative-QTOFsplash10-066r-9200000000-880ca9ad794a4a8226c02021-09-25Wishart 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 IDFDB013422
KNApSAcK IDC00056185
Chemspider ID4517104
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5365004
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1051511
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.