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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:15:18 UTC
Update Date2021-10-13 07:16:46 UTC
HMDB IDHMDB0038907
Secondary Accession Numbers
  • HMDB38907
Metabolite Identification
Common Name3-Methylbutyl decanoate
Description3-Methylbutyl decanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on 3-Methylbutyl decanoate.
Structure
Data?1563863279
Synonyms
ValueSource
3-Methylbutyl decanoic acidGenerator
3-Methylbuthyl ester pentadecanoic acidHMDB
Decanoic acid, 3-methylbutyl esterHMDB
iso-Amyl N-decanoateHMDB
Isoamyl caprateHMDB
Isoamyl decanoateHMDB
Isopentyl decanoateHMDB
Pentadecanoic acid, 3-methylbutyl esterHMDB
Chemical FormulaC15H30O2
Average Molecular Weight242.3975
Monoisotopic Molecular Weight242.224580204
IUPAC Name3-methylbutyl decanoate
Traditional Name3-methylbutyl decanoate
CAS Registry Number2306-91-4
SMILES
CCCCCCCCCC(=O)OCCC(C)C
InChI Identifier
InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-15(16)17-13-12-14(2)3/h14H,4-13H2,1-3H3
InChI KeyXDOGFYDZGUDBQY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid 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 DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point286.00 to 287.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.13 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.234 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00058 g/LALOGPS
logP10(5.87) g/LALOGPS
logP10(5.35) g/LChemAxon
logS10(-5.6) g/LALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity72.67 m³·mol⁻¹ChemAxon
Polarizability31.81 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+163.21731661259
DarkChem[M-H]-160.70831661259
DeepCCS[M+H]+166.94930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Methylbutyl decanoateCCCCCCCCCC(=O)OCCC(C)C1874.5Standard polar33892256
3-Methylbutyl decanoateCCCCCCCCCC(=O)OCCC(C)C1606.0Standard non polar33892256
3-Methylbutyl decanoateCCCCCCCCCC(=O)OCCC(C)C1679.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl decanoate EI-B (Non-derivatized)splash10-00di-9000000000-8e85dfbed007816b03932017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl decanoate CI-B (Non-derivatized)splash10-0006-0290000000-318165704bcbc44f298c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl decanoate EI-B (Non-derivatized)splash10-00di-9000000000-587d40b1493d6deab4832017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl decanoate EI-B (Non-derivatized)splash10-00di-9000000000-8e85dfbed007816b03932018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl decanoate CI-B (Non-derivatized)splash10-0006-0290000000-318165704bcbc44f298c2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl decanoate EI-B (Non-derivatized)splash10-00di-9000000000-587d40b1493d6deab4832018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylbutyl decanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-05i0-9500000000-77523a2c3ee4d2bdb5562016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylbutyl decanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylbutyl 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 - 3-Methylbutyl decanoate 10V, Positive-QTOFsplash10-0006-4590000000-34cc667b49fdc4caec202016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl decanoate 20V, Positive-QTOFsplash10-00di-9510000000-ab0a942d7cf842fa83c42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl decanoate 40V, Positive-QTOFsplash10-0abc-9100000000-210941c709bca9b87f852016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl decanoate 10V, Negative-QTOFsplash10-0f6x-3890000000-139700a36e656eff8c012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl decanoate 20V, Negative-QTOFsplash10-0fk9-2910000000-ebd93a16d51c42c4da6d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl decanoate 40V, Negative-QTOFsplash10-0pbc-9600000000-21b5c511be9fbaf684ea2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl decanoate 10V, Positive-QTOFsplash10-052f-7690000000-5e065cda772320bba9ea2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl decanoate 20V, Positive-QTOFsplash10-05fr-9200000000-e7ec1e52c497b44d8bbe2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl decanoate 40V, Positive-QTOFsplash10-0006-9000000000-4fc053aa92af2a9392b02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl decanoate 10V, Negative-QTOFsplash10-0006-0290000000-35dfa0a9464d6012b11d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl decanoate 20V, Negative-QTOFsplash10-0006-2690000000-d3b2c96c2ca521db0f262021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl decanoate 40V, Negative-QTOFsplash10-0kor-5900000000-3ad1b72a1884849bf2e82021-09-24Wishart 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 IDFDB018371
KNApSAcK IDNot Available
Chemspider ID67858
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound75320
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1001591
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.