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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:05 UTC
Update Date2022-03-07 02:53:06 UTC
HMDB IDHMDB0031732
Secondary Accession Numbers
  • HMDB31732
Metabolite Identification
Common Name3-Nonanol
Description3-Nonanol 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, 3-nonanol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on 3-Nonanol.
Structure
Data?1563862162
Synonyms
ValueSource
Ethyl hexyl carbinolHMDB
EthylhexylcarbinolHMDB
HexylethylcarbinolHMDB
Chemical FormulaC9H20O
Average Molecular Weight144.2545
Monoisotopic Molecular Weight144.151415262
IUPAC Namenonan-3-ol
Traditional Name3-nonanol
CAS Registry Number624-51-1
SMILES
CCCCCCC(O)CC
InChI Identifier
InChI=1S/C9H20O/c1-3-5-6-7-8-9(10)4-2/h9-10H,3-8H2,1-2H3
InChI KeyGYSCXPVAKHVAAY-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

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point195.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.32 mg/mL at 25 °CNot Available
LogP3.230 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.4 g/LALOGPS
logP3.44ALOGPS
logP3.08ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)18.25ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity44.88 m³·mol⁻¹ChemAxon
Polarizability19.25 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]+133.82331661259
DarkChem[M-H]-131.39231661259
DeepCCS[M+H]+140.11430932474
DeepCCS[M-H]-137.21830932474
DeepCCS[M-2H]-173.99530932474
DeepCCS[M+Na]+149.12330932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-NonanolCCCCCCC(O)CC1478.8Standard polar33892256
3-NonanolCCCCCCC(O)CC1107.7Standard non polar33892256
3-NonanolCCCCCCC(O)CC1101.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Nonanol,1TMS,isomer #1CCCCCCC(CC)O[Si](C)(C)C1187.6Semi standard non polar33892256
3-Nonanol,1TBDMS,isomer #1CCCCCCC(CC)O[Si](C)(C)C(C)(C)C1386.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3-Nonanol EI-B (Non-derivatized)splash10-0a4i-9000000000-367d9c61f666330ad0982017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Nonanol EI-B (Non-derivatized)splash10-0a4i-9000000000-367d9c61f666330ad0982018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Nonanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9100000000-d7377fa6ecaa74f28f2e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Nonanol GC-MS (1 TMS) - 70eV, Positivesplash10-001r-9710000000-609343a9d6cb02b8a7f12017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Nonanol 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 - 3-Nonanol 10V, Negative-QTOFsplash10-0006-0900000000-487f4449fd57c8fb66262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonanol 20V, Negative-QTOFsplash10-0006-2900000000-73dbedb635ca9115ea4a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonanol 40V, Negative-QTOFsplash10-0a4u-9200000000-37ae87492e69808d04ef2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonanol 10V, Negative-QTOFsplash10-0006-0900000000-e529e08a9fa63a62cf272021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonanol 20V, Negative-QTOFsplash10-052f-6900000000-98400b3a9fd20e5b2a952021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonanol 40V, Negative-QTOFsplash10-0a4r-9000000000-381f11afee0b4f2d12882021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonanol 10V, Positive-QTOFsplash10-004j-0900000000-4608091905cbd93ea4022016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonanol 20V, Positive-QTOFsplash10-004j-7900000000-873c7883115a3a5056472016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonanol 40V, Positive-QTOFsplash10-052f-9000000000-74c696594e28b1724dad2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonanol 10V, Positive-QTOFsplash10-0a4i-9000000000-b7b604203579fd3509f72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonanol 20V, Positive-QTOFsplash10-0a4l-9000000000-498f73d0a28dc5a0c5272021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonanol 40V, Positive-QTOFsplash10-0a4l-9000000000-ebe9c5116ad64bfa76f42021-09-22Wishart 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 IDFDB008399
KNApSAcK IDNot Available
Chemspider ID11715
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNonanol
METLIN IDNot Available
PubChem Compound12216
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1047891
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.