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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:04:03 UTC
Update Date2022-03-07 02:55:53 UTC
HMDB IDHMDB0038729
Secondary Accession Numbers
  • HMDB38729
Metabolite Identification
Common Name3-Methylbutyl octanoate
Description3-Methylbutyl octanoate, also known as isoamyl caprylate or isopentyl octanoate, 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 octanoate.
Structure
Data?1563863247
Synonyms
ValueSource
Isoamyl caprylateChEBI
Isoamyl octanoateChEBI
Isopentyl octanoateChEBI
Octanoic acid isopentyl esterChEBI
Isoamyl caprylic acidGenerator
Isoamyl octanoic acidGenerator
Isopentyl octanoic acidGenerator
Octanoate isopentyl esterGenerator
3-Methylbutyl octanoic acidGenerator
FEMA 2080HMDB
iso-Amyl N-octanoateHMDB
Isoamyl octylateHMDB
Isopentyl alcohol, octanoateHMDB
Isopentyl octylateHMDB
N-Caprylic acid isoamyl esterHMDB
Octanoic acid, 3-methylbutyl esterHMDB
Octanoic acid, isoamyl esterHMDB
Octanoic acid, isopentyl esterHMDB
Chemical FormulaC13H26O2
Average Molecular Weight214.3443
Monoisotopic Molecular Weight214.193280076
IUPAC Name3-methylbutyl octanoate
Traditional Name3-methylbutyl octanoate
CAS Registry Number2035-99-6
SMILES
CCCCCCCC(=O)OCCC(C)C
InChI Identifier
InChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3
InChI KeyXKWSWANXMRXDES-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 Descriptors
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point267.00 to 268.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1.31 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.215 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0054 g/LALOGPS
logP4.95ALOGPS
logP4.46ChemAxon
logS-4.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity63.47 m³·mol⁻¹ChemAxon
Polarizability27.56 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]+154.47631661259
DarkChem[M-H]-152.12831661259
DeepCCS[M+H]+159.31530932474
DeepCCS[M-H]-155.88230932474
DeepCCS[M-2H]-193.13330932474
DeepCCS[M+Na]+168.79730932474
AllCCS[M+H]+157.932859911
AllCCS[M+H-H2O]+154.632859911
AllCCS[M+NH4]+161.132859911
AllCCS[M+Na]+162.032859911
AllCCS[M-H]-158.432859911
AllCCS[M+Na-2H]-159.932859911
AllCCS[M+HCOO]-161.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Methylbutyl octanoateCCCCCCCC(=O)OCCC(C)C1661.2Standard polar33892256
3-Methylbutyl octanoateCCCCCCCC(=O)OCCC(C)C1403.3Standard non polar33892256
3-Methylbutyl octanoateCCCCCCCC(=O)OCCC(C)C1477.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl octanoate CI-B (Non-derivatized)splash10-014i-0090000000-50c5d7b2b94014e2f0732017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl octanoate EI-B (Non-derivatized)splash10-00di-9100000000-2e391c2db5cea0812e662017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl octanoate EI-B (Non-derivatized)splash10-00di-9100000000-6cbd60a7151403d7df2e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl octanoate CI-B (Non-derivatized)splash10-014i-0090000000-50c5d7b2b94014e2f0732018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl octanoate EI-B (Non-derivatized)splash10-00di-9100000000-2e391c2db5cea0812e662018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl octanoate EI-B (Non-derivatized)splash10-00di-9100000000-6cbd60a7151403d7df2e2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylbutyl octanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-05i1-9200000000-db754c1147f25ab9e9742016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylbutyl octanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylbutyl octanoate 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 octanoate 10V, Positive-QTOFsplash10-014i-6690000000-c9be7f6ab43e3d3a11722016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl octanoate 20V, Positive-QTOFsplash10-00di-9300000000-c892a35e4c90ed17c08c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl octanoate 40V, Positive-QTOFsplash10-0abc-9000000000-fc24c4e0efd44f05df1b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl octanoate 10V, Negative-QTOFsplash10-03fr-3890000000-71abe12b0bab74131cbe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl octanoate 20V, Negative-QTOFsplash10-002f-4910000000-ffc8e2e29f7585913e6c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl octanoate 40V, Negative-QTOFsplash10-054p-9300000000-6543e46f8aa78111bfd12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl octanoate 10V, Positive-QTOFsplash10-01b9-9250000000-bca3c2122b247ef45d3c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl octanoate 20V, Positive-QTOFsplash10-00di-9000000000-cca66c108263debda2b42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl octanoate 40V, Positive-QTOFsplash10-0abc-9000000000-6f52f45e34e3f751507a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl octanoate 10V, Negative-QTOFsplash10-03di-1190000000-8e59ffdbee80417818a02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl octanoate 20V, Negative-QTOFsplash10-03dl-3970000000-45814e00c2bdecadf1262021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl octanoate 40V, Negative-QTOFsplash10-004i-8900000000-fde0407b7cf1c47f077c2021-09-23Wishart 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 IDFDB018138
KNApSAcK IDNot Available
Chemspider ID15423
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16255
PDB IDNot Available
ChEBI ID87536
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1019811
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.