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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:37:20 UTC
Update Date2023-02-21 17:23:41 UTC
HMDB IDHMDB0033848
Secondary Accession Numbers
  • HMDB33848
Metabolite Identification
Common NameMethyl decanoate
DescriptionMethyl decanoate, also known as metholene 2095 or methyl caprate, belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Methyl decanoate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.
Structure
Data?1677000221
Synonyms
ValueSource
Methyl decanoic acidGenerator
Capric acid methyl esterHMDB
Decanoic acid methyl esterHMDB
Decanoic acid, methyl esterHMDB
Decanoic acid,methyl esterHMDB
Metholene 2095HMDB
Methyl caprateHMDB
Methyl caprinateHMDB
Methyl N-caprateHMDB
Methyl N-decanoateHMDB
Methyl-N-caprateHMDB
N-Capric acid methyl esterHMDB
Uniphat a30HMDB
Chemical FormulaC11H22O2
Average Molecular Weight186.2912
Monoisotopic Molecular Weight186.161979948
IUPAC Namemethyl decanoate
Traditional Namemethyl decanoate
CAS Registry Number110-42-9
SMILES
CCCCCCCCCC(=O)OC
InChI Identifier
InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-10H2,1-2H3
InChI KeyYRHYCMZPEVDGFQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid methyl esters
Alternative Parents
Substituents
  • Fatty acid methyl ester
  • Methyl ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • 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 effect
Disposition
Process
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-18 °CNot Available
Boiling Point108.00 °C. @ 10.00 mm HgThe Good Scents Company Information System
Water Solubility0.0044 mg/mL at 20 °CNot Available
LogP4.41Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.019 g/LALOGPS
logP4.58ALOGPS
logP3.74ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity54.25 m³·mol⁻¹ChemAxon
Polarizability23.64 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]+146.69331661259
DarkChem[M-H]-144.83131661259
DeepCCS[M+H]+140.36930932474
DeepCCS[M-H]-136.34730932474
DeepCCS[M-2H]-173.24730932474
DeepCCS[M+Na]+149.17530932474
AllCCS[M+H]+149.432859911
AllCCS[M+H-H2O]+145.732859911
AllCCS[M+NH4]+152.932859911
AllCCS[M+Na]+153.932859911
AllCCS[M-H]-150.232859911
AllCCS[M+Na-2H]-151.832859911
AllCCS[M+HCOO]-153.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl decanoateCCCCCCCCCC(=O)OC1574.5Standard polar33892256
Methyl decanoateCCCCCCCCCC(=O)OC1313.2Standard non polar33892256
Methyl decanoateCCCCCCCCCC(=O)OC1355.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Methyl decanoate GC-MS (Non-derivatized)splash10-000i-9300000000-f310ef64d02f2f67c70e2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl decanoate EI-B (Non-derivatized)splash10-00dr-9000000000-6e2287350d21d88624702017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl decanoate CI-B (Non-derivatized)splash10-000i-0900000000-0ef5d8592afad4041e912017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl decanoate EI-B (Non-derivatized)splash10-00dl-9100000000-c96b4aca87b5230e393d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl decanoate EI-B (Non-derivatized)splash10-00dl-9000000000-e9af40c8b9364ca005402017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl decanoate GC-MS (Non-derivatized)splash10-000i-9300000000-f310ef64d02f2f67c70e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl decanoate GC-EI-TOF (Non-derivatized)splash10-000i-9500000000-324c5edad3954d1eb94f2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl decanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-052b-9300000000-40215ccdec9f733508012016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl decanoate 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 - Methyl decanoate 10V, Positive-QTOFsplash10-052r-0900000000-bcb237e5472aa088742b2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl decanoate 20V, Positive-QTOFsplash10-06ri-4900000000-f20c6a89e0385d04af6f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl decanoate 40V, Positive-QTOFsplash10-052f-9000000000-a4c7955ac6dd470b62622015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl decanoate 10V, Negative-QTOFsplash10-000i-0900000000-b5b667fdd4c8f97034ee2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl decanoate 20V, Negative-QTOFsplash10-0f79-1900000000-36206ed11fb1e27f2ef42015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl decanoate 40V, Negative-QTOFsplash10-052f-9400000000-bdba0679fdbdca41879c2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl decanoate 10V, Negative-QTOFsplash10-0udr-0900000000-30ec472dc6f76f36dd722021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl decanoate 20V, Negative-QTOFsplash10-000i-0900000000-5927d655a1c9d13334612021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl decanoate 40V, Negative-QTOFsplash10-05fu-9200000000-17eb7d5f7f914a5ea78d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl decanoate 10V, Positive-QTOFsplash10-0ap0-9300000000-86f34ef7e77bc5e8ec052021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl decanoate 20V, Positive-QTOFsplash10-0abc-9000000000-a42ca7e037fbcbe154f22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl decanoate 40V, Positive-QTOFsplash10-052f-9000000000-3627d5e06284818d5d172021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView

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+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 IDFDB012026
KNApSAcK IDC00035690
Chemspider ID7759
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8050
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1040271
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.