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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:03:54 UTC
Update Date2022-03-07 02:54:02 UTC
HMDB IDHMDB0034261
Secondary Accession Numbers
  • HMDB34261
Metabolite Identification
Common Name(±)-2-Octanol
Description(±)-2-Octanol, also known as 2-octanol or 2-hydroxyoctane, 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. (±)-2-Octanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, (±)-2-octanol is considered to be a fatty alcohol lipid molecule
Structure
Data?1563862536
Synonyms
ValueSource
1-Methyl-1-heptanolChEBI
1-Methylheptyl alcoholChEBI
2-HydroxyoctaneChEBI
2-OctanolChEBI
2-Octyl alcoholChEBI
beta-Octyl alcoholChEBI
Hexyl methyl carbinolChEBI
HexylmethylcarbinolChEBI
Methyl hexyl carbinolChEBI
MethylhexylcarbinolChEBI
N-Octan-2-olChEBI
S-Octyl alcoholChEBI
Sec-caprylic alcoholChEBI
Sec-octyl alcoholChEBI
Secondary caprylic alcoholChEBI
b-Octyl alcoholGenerator
Β-octyl alcoholGenerator
(+/-)-2-octanolHMDB
(RS)-2-OctanolHMDB
DL-2-OctanolHMDB
2-Octanol, (R)-isomerMeSH, HMDB
2-Octanol, (S)-isomerMeSH, HMDB
Chemical FormulaC8H18O
Average Molecular Weight130.2279
Monoisotopic Molecular Weight130.135765198
IUPAC Nameoctan-2-ol
Traditional Name2-octanol
CAS Registry Number4128-31-8
SMILES
CCCCCCC(C)O
InChI Identifier
InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3
InChI KeySJWFXCIHNDVPSH-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

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-38.6 °CNot Available
Boiling Point179.00 to 181.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1.2 mg/mL at 25 °CNot Available
LogP2.900The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.14 g/LALOGPS
logP2.96ALOGPS
logP2.56ChemAxon
logS-2.1ALOGPS
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 Count5ChemAxon
Refractivity40.36 m³·mol⁻¹ChemAxon
Polarizability17.23 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]+130.30531661259
DarkChem[M-H]-126.30731661259
DeepCCS[M+H]+139.80130932474
DeepCCS[M-H]-137.43730932474
DeepCCS[M-2H]-173.60730932474
DeepCCS[M+Na]+148.59630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(??)-2-OctanolCCCCCCC(C)O1366.2Standard polar33892256
(??)-2-OctanolCCCCCCC(C)O987.7Standard non polar33892256
(??)-2-OctanolCCCCCCC(C)O997.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(??)-2-Octanol,1TMS,isomer #1CCCCCCC(C)O[Si](C)(C)C1113.3Semi standard non polar33892256
(??)-2-Octanol,1TBDMS,isomer #1CCCCCCC(C)O[Si](C)(C)C(C)(C)C1311.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - (±)-2-Octanol EI-B (Non-derivatized)splash10-0002-9000000000-4ce732faf408608e7afe2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (±)-2-Octanol EI-B (Non-derivatized)splash10-0002-9000000000-919afe7cd5319aded4262017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (±)-2-Octanol EI-B (Non-derivatized)splash10-0002-9000000000-919afe7cd5319aded4262017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (±)-2-Octanol CI-B (Non-derivatized)splash10-0229-9600000000-d24590ddce309619f58b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (±)-2-Octanol EI-B (Non-derivatized)splash10-0002-9000000000-1d1bfd93bdf2afa1ced52017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (±)-2-Octanol EI-B (Non-derivatized)splash10-0002-9000000000-4ce732faf408608e7afe2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (±)-2-Octanol EI-B (Non-derivatized)splash10-0002-9000000000-919afe7cd5319aded4262018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (±)-2-Octanol EI-B (Non-derivatized)splash10-0002-9000000000-919afe7cd5319aded4262018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (±)-2-Octanol CI-B (Non-derivatized)splash10-0229-9600000000-d24590ddce309619f58b2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (±)-2-Octanol EI-B (Non-derivatized)splash10-0002-9000000000-1d1bfd93bdf2afa1ced52018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (±)-2-Octanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0005-9100000000-d095e8935e649ffae0ef2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (±)-2-Octanol GC-MS (1 TMS) - 70eV, Positivesplash10-01bi-9700000000-1f9ca68a9207968e0c512017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (±)-2-Octanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0002-9000000000-73b8bb5854e96b9bc8492015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Octanol 10V, Positive-QTOFsplash10-03di-1900000000-316529e969639bb4d6012016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Octanol 20V, Positive-QTOFsplash10-03di-4900000000-ab9d2f3ef8a2c93e16eb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Octanol 40V, Positive-QTOFsplash10-052f-9000000000-33561ce414f5931fa6fb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Octanol 10V, Negative-QTOFsplash10-004i-1900000000-9fe5eb8c3e28408c3e652016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Octanol 20V, Negative-QTOFsplash10-01t9-2900000000-c6efcc3e805a39e867b52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Octanol 40V, Negative-QTOFsplash10-08fr-9300000000-39624489bb52b81445392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Octanol 10V, Negative-QTOFsplash10-004i-0900000000-aaa4ad827ef171a5b04a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Octanol 20V, Negative-QTOFsplash10-004i-0900000000-582377378934e3d063ec2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Octanol 40V, Negative-QTOFsplash10-0a4l-9000000000-80a6a1c455d8788ff6f12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Octanol 10V, Positive-QTOFsplash10-0abc-9100000000-30de31a8d681740fcdf12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Octanol 20V, Positive-QTOFsplash10-0a4l-9000000000-40f218c71de2806479c32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Octanol 40V, Positive-QTOFsplash10-0006-9000000000-36ba560595fc7891c6e52021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
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 IDFDB003342
KNApSAcK IDNot Available
Chemspider ID18920
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Octanol
METLIN IDNot Available
PubChem Compound20083
PDB IDNot Available
ChEBI ID37869
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1024631
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.