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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:39:58 UTC
Update Date2021-10-13 06:12:19 UTC
HMDB IDHMDB0030942
Secondary Accession Numbers
  • HMDB30942
Metabolite Identification
Common Name2-Undecanol
Description(S)-2-Undecanol, also known as 2-hendecanol or 2-hydroxyundecane, 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, (S)-2-undecanol is considered to be a fatty alcohol lipid molecule (S)-2-Undecanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.
Structure
Data?1563862061
Synonyms
ValueSource
2-HendecanolChEBI
2-HydroxyundecaneChEBI
Methyl nonyl carbinolChEBI
Sec-undecyl alcoholChEBI
(+)-2-UndecanolHMDB
FEMA 3246HMDB
MethylnonylcarbinolHMDB
Sec-undecylic alcoholHMDB
Undecan-2-olHMDB
2-UndecanolChEBI
Chemical FormulaC11H24O
Average Molecular Weight172.3077
Monoisotopic Molecular Weight172.18271539
IUPAC Nameundecan-2-ol
Traditional Name2-undecanol
CAS Registry Number1653-30-1
SMILES
CCCCCCCCCC(C)O
InChI Identifier
InChI=1S/C11H24O/c1-3-4-5-6-7-8-9-10-11(2)12/h11-12H,3-10H2,1-2H3
InChI KeyXMUJIPOFTAHSOK-UHFFFAOYSA-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
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-11.00 to -9.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point232.00 to 233.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.2 mg/mL at 25 °CNot Available
LogP4.249 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.022 g/LALOGPS
logP10(4.68) g/LALOGPS
logP10(3.89) g/LChemAxon
logS10(-3.9) g/LALOGPS
pKa (Strongest Acidic)17.68ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity54.16 m³·mol⁻¹ChemAxon
Polarizability23.48 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.27931661259
DarkChem[M-H]-141.53631661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-UndecanolCCCCCCCCCC(C)O1711.4Standard polar33892256
2-UndecanolCCCCCCCCCC(C)O1321.4Standard non polar33892256
2-UndecanolCCCCCCCCCC(C)O1312.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Undecanol,1TMS,isomer #1CCCCCCCCCC(C)O[Si](C)(C)C1398.3Semi standard non polar33892256
2-Undecanol,1TBDMS,isomer #1CCCCCCCCCC(C)O[Si](C)(C)C(C)(C)C1606.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Undecanol EI-B (Non-derivatized)splash10-0002-9000000000-ae2234e36f98258b6c7c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Undecanol EI-B (Non-derivatized)splash10-0002-9000000000-ae2234e36f98258b6c7c2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Undecanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0005-9200000000-86ee7d192d33e40067032016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Undecanol GC-MS (1 TMS) - 70eV, Positivesplash10-014i-9610000000-abe5c6e9b3dee93ecaed2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Undecanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0002-9000000000-8ce3ce4c1bd3c15498662015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecanol 10V, Positive-QTOFsplash10-0a4i-0900000000-ca5b4b12071a789076712016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecanol 20V, Positive-QTOFsplash10-0a4i-4900000000-e98f1459ffe51a227ece2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecanol 40V, Positive-QTOFsplash10-052f-9200000000-a0d639edafccad4d27262016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecanol 10V, Negative-QTOFsplash10-00di-0900000000-f7896c13b2eb3b9324592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecanol 20V, Negative-QTOFsplash10-0fk9-0900000000-7c25b627d7aedfeb04562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecanol 40V, Negative-QTOFsplash10-0a6r-9700000000-be77535d1860430f08d52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecanol 10V, Negative-QTOFsplash10-00di-0900000000-5ba8abcfca58b4289f2a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecanol 20V, Negative-QTOFsplash10-00di-0900000000-3dc94f23b7141949d49b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecanol 40V, Negative-QTOFsplash10-0596-9300000000-84427fb0cf8ecd6330bb2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecanol 10V, Positive-QTOFsplash10-05fr-9300000000-18c72c98825f5e2f678d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecanol 20V, Positive-QTOFsplash10-0ab9-9000000000-054daddbe809bac0eec22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecanol 40V, Positive-QTOFsplash10-0006-9000000000-9b4d586e3ce931e30caf2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012637
KNApSAcK IDC00055640
Chemspider ID14700
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkUndecanol
METLIN IDNot Available
PubChem Compound15448
PDB IDNot Available
ChEBI ID77930
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1035681
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.