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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:23:30 UTC
Update Date2021-10-13 08:22:52 UTC
HMDB IDHMDB0039854
Secondary Accession Numbers
  • HMDB39854
Metabolite Identification
Common Name1-Decen-3-ol
Description1-Decen-3-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, 1-decen-3-ol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on 1-Decen-3-ol.
Structure
Data?1563863449
Synonyms
ValueSource
FEMA 3824HMDB
Chemical FormulaC10H20O
Average Molecular Weight156.2652
Monoisotopic Molecular Weight156.151415262
IUPAC Namedec-1-en-3-ol
Traditional Namedec-1-en-3-ol
CAS Registry Number51100-54-0
SMILES
CCCCCCCC(O)C=C
InChI Identifier
InChI=1S/C10H20O/c1-3-5-6-7-8-9-10(11)4-2/h4,10-11H,2-3,5-9H2,1H3
InChI KeyNSFWLHKFTGZFBP-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 DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point215.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility202.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.538 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.06 g/LALOGPS
logP10(3.58) g/LALOGPS
logP10(3.37) g/LChemAxon
logS10(-3.4) g/LALOGPS
pKa (Strongest Acidic)17.49ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.37 m³·mol⁻¹ChemAxon
Polarizability20.56 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]+137.94831661259
DarkChem[M-H]-135.8831661259
DeepCCS[M+H]+142.27430932474
DeepCCS[M-H]-138.84930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Decen-3-olCCCCCCCC(O)C=C1583.1Standard polar33892256
1-Decen-3-olCCCCCCCC(O)C=C1174.2Standard non polar33892256
1-Decen-3-olCCCCCCCC(O)C=C1186.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Decen-3-ol,1TMS,isomer #1C=CC(CCCCCCC)O[Si](C)(C)C1263.4Semi standard non polar33892256
1-Decen-3-ol,1TBDMS,isomer #1C=CC(CCCCCCC)O[Si](C)(C)C(C)(C)C1487.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Decen-3-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9100000000-e1c9c4dce922cd081d292017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Decen-3-ol GC-MS (1 TMS) - 70eV, Positivesplash10-009i-9300000000-19d69fbc77f7d41da7b02017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Decen-3-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 - 1-Decen-3-ol 10V, Positive-QTOFsplash10-052r-0900000000-2e42e39dea813ba38d322016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Decen-3-ol 20V, Positive-QTOFsplash10-052r-8900000000-71acd7617cbe1aa44e3f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Decen-3-ol 40V, Positive-QTOFsplash10-052f-9000000000-da36bc1244d23384cd0d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Decen-3-ol 10V, Negative-QTOFsplash10-0a4i-0900000000-ebc3080b55ef54d983c72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Decen-3-ol 20V, Negative-QTOFsplash10-0a4i-1900000000-5bbd154ae9997f1b91c62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Decen-3-ol 40V, Negative-QTOFsplash10-0a4r-9300000000-1d6c019876de1163cabe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Decen-3-ol 10V, Negative-QTOFsplash10-0a4i-0900000000-f6034c6a8245c68a37ac2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Decen-3-ol 20V, Negative-QTOFsplash10-0a4i-5900000000-8f96d49729418bc517dd2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Decen-3-ol 40V, Negative-QTOFsplash10-0a4r-9000000000-17b5edd8476fbd59a3582021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Decen-3-ol 10V, Positive-QTOFsplash10-0aor-9100000000-caa5c993ee8b1f7181f82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Decen-3-ol 20V, Positive-QTOFsplash10-0a4l-9000000000-32417dd2245b699000e32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Decen-3-ol 40V, Positive-QTOFsplash10-0aou-9000000000-e4b2fb799d6daf869aef2021-09-25Wishart 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 IDFDB019510
KNApSAcK IDNot Available
Chemspider ID149476
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound170977
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1106541
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.