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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:17:59 UTC
Update Date2023-02-21 17:24:16 UTC
HMDB IDHMDB0034456
Secondary Accession Numbers
  • HMDB34456
Metabolite Identification
Common Name9-Methyldecanoic acid
Description9-Methyldecanoic acid, also known as 9-methyldecanoate, 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 9-Methyldecanoic acid.
Structure
Data?1677000256
Synonyms
ValueSource
9-MethyldecanoateGenerator
9-Methylcapric acidHMDB
9-Methyl-decanoateGenerator
Chemical FormulaC11H22O2
Average Molecular Weight186.2912
Monoisotopic Molecular Weight186.161979948
IUPAC Name9-methyldecanoic acid
Traditional Name9-methyldecanoic acid
CAS Registry Number1119-63-7
SMILES
CC(C)CCCCCCCC(O)=O
InChI Identifier
InChI=1S/C11H22O2/c1-10(2)8-6-4-3-5-7-9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)
InChI KeyVSAJTRPXXNCHGB-UHFFFAOYSA-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
  • Branched 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 Descriptors
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility20.85 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.03 g/LALOGPS
logP4.21ALOGPS
logP3.88ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)4.72ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity54.03 m³·mol⁻¹ChemAxon
Polarizability23.46 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]+144.11631661259
DarkChem[M-H]-143.67631661259
DeepCCS[M+H]+145.44430932474
DeepCCS[M-H]-141.52230932474
DeepCCS[M-2H]-178.66430932474
DeepCCS[M+Na]+154.32230932474
AllCCS[M+H]+148.532859911
AllCCS[M+H-H2O]+144.732859911
AllCCS[M+NH4]+151.932859911
AllCCS[M+Na]+152.932859911
AllCCS[M-H]-150.632859911
AllCCS[M+Na-2H]-152.232859911
AllCCS[M+HCOO]-154.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
9-Methyldecanoic acidCC(C)CCCCCCCC(O)=O2292.7Standard polar33892256
9-Methyldecanoic acidCC(C)CCCCCCCC(O)=O1389.1Standard non polar33892256
9-Methyldecanoic acidCC(C)CCCCCCCC(O)=O1459.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
9-Methyldecanoic acid,1TMS,isomer #1CC(C)CCCCCCCC(=O)O[Si](C)(C)C1517.0Semi standard non polar33892256
9-Methyldecanoic acid,1TBDMS,isomer #1CC(C)CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C1746.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 9-Methyldecanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-0788b1ac5d36ea73506c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 9-Methyldecanoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-0006-9310000000-0c4a2d427a955250bd532017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 9-Methyldecanoic 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 - 9-Methyldecanoic acid 10V, Positive-QTOFsplash10-00kr-0900000000-e2b3f04d45bdbf274a742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Methyldecanoic acid 20V, Positive-QTOFsplash10-05mx-5900000000-352bdfeb72f7c500c8b52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Methyldecanoic acid 40V, Positive-QTOFsplash10-0a4l-9000000000-1029524cb1a6563210ef2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Methyldecanoic acid 10V, Negative-QTOFsplash10-000i-0900000000-a89476f1fc96a54a81392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Methyldecanoic acid 20V, Negative-QTOFsplash10-000l-1900000000-81ec4c85c81f0a6c918c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Methyldecanoic acid 40V, Negative-QTOFsplash10-0a4l-9300000000-3a38c5f8ca23a4ab5dd22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Methyldecanoic acid 10V, Negative-QTOFsplash10-000i-0900000000-1d1d4e785d40d3c134c02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Methyldecanoic acid 20V, Negative-QTOFsplash10-000i-0900000000-fe4180fc37dffa5b26cf2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Methyldecanoic acid 40V, Negative-QTOFsplash10-052f-9200000000-37c1774e04a923bc82bc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Methyldecanoic acid 10V, Positive-QTOFsplash10-05tr-9400000000-696b07de0902ae3199822021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Methyldecanoic acid 20V, Positive-QTOFsplash10-0a4u-9000000000-c2910819d67c92e35c012021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Methyldecanoic acid 40V, Positive-QTOFsplash10-0a4l-9000000000-1c7e2d3cc7d38bfc21492021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB012865
KNApSAcK IDNot Available
Chemspider ID4471714
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5312289
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1621481
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.