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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:18:30 UTC
Update Date2021-10-13 08:22:22 UTC
HMDB IDHMDB0039768
Secondary Accession Numbers
  • HMDB39768
Metabolite Identification
Common Name5-Decenoic acid
Description5-Decenoic acid, also known as 5-decenoate, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review a significant number of articles have been published on 5-Decenoic acid.
Structure
Data?1563863435
Synonyms
ValueSource
5-DecenoateGenerator
Chemical FormulaC10H18O2
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
IUPAC Name(5E)-dec-5-enoic acid
Traditional Name(5E)-dec-5-enoic acid
CAS Registry Number85392-03-6
SMILES
CCCC\C=C\CCCC(O)=O
InChI Identifier
InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h5-6H,2-4,7-9H2,1H3,(H,11,12)/b6-5+
InChI KeyUJUXUEKQHBXUEM-AATRIKPKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Unsaturated fatty acid
  • Straight chain fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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 Point277.00 to 278.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility86.48 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.477 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.19 g/LALOGPS
logP10(3.65) g/LALOGPS
logP10(3.23) g/LChemAxon
logS10(-2.9) g/LALOGPS
pKa (Strongest Acidic)4.89ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity50.59 m³·mol⁻¹ChemAxon
Polarizability20.7 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]+143.6631661259
DarkChem[M-H]-141.27831661259

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Decenoic acid,1TMS,#1CCCC/C=C/CCCC(=O)O[Si](C)(C)C1441.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
5-Decenoic acid,1TBDMS,#1CCCC/C=C/CCCC(=O)O[Si](C)(C)C(C)(C)C1669.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Decenoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0005-9100000000-48d79086f0ad7fb8b02a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Decenoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00a6-9400000000-7421d42132e9f889beee2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Decenoic acid 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 - 5-Decenoic acid 10V, Positive-QTOFsplash10-0fk9-0900000000-dcc9c69deb79b82cad552016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Decenoic acid 20V, Positive-QTOFsplash10-0fb9-5900000000-cfcb4f9ba33937e4b9162016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Decenoic acid 40V, Positive-QTOFsplash10-052f-9000000000-0d17b25a2e4a5d4ccc4e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Decenoic acid 10V, Negative-QTOFsplash10-014i-0900000000-f5ff0c507fd5ab7187752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Decenoic acid 20V, Negative-QTOFsplash10-016r-1900000000-01cf8de32fc3e591abac2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Decenoic acid 40V, Negative-QTOFsplash10-0a4l-9300000000-776ba32e17448a5243732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Decenoic acid 10V, Negative-QTOFsplash10-014i-0900000000-efbd93a1a83feefc94df2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Decenoic acid 20V, Negative-QTOFsplash10-014i-1900000000-28bdf6d7590377a9694d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Decenoic acid 40V, Negative-QTOFsplash10-0006-9000000000-0e4fca04665587fc8dda2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Decenoic acid 10V, Positive-QTOFsplash10-053r-9300000000-0de93503f597068e36522021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Decenoic acid 20V, Positive-QTOFsplash10-0aor-9000000000-2b726fe29f4c2fecd4572021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Decenoic acid 40V, Positive-QTOFsplash10-0aou-9000000000-411a8f133b6196db81d62021-09-24Wishart 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 IDFDB019416
KNApSAcK IDNot Available
Chemspider ID4515103
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCis-2-Decenoic acid
METLIN IDNot Available
PubChem Compound5362593
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1594461
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.