Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:36:55 UTC
Update Date2022-03-07 02:55:18 UTC
HMDB IDHMDB0037372
Secondary Accession Numbers
  • HMDB37372
Metabolite Identification
Common Name3-Methylbutyl dodecanoate
Description3-Methylbutyl dodecanoate, also known as isoamyl laurate or isopentyl lauric acid, 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 dodecanoate.
Structure
Data?1563863019
Synonyms
ValueSource
Isoamyl laurateChEBI
Isopentyl laurateChEBI
Isoamyl lauric acidGenerator
Isopentyl lauric acidGenerator
3-Methylbutyl dodecanoic acidGenerator
Dodecanoic acid, 3-methylbutyl esterHMDB
FEMA 2077HMDB
iso-Amyl N-dodecanoateHMDB
Isoamyl dodecanoateHMDB
Isopentyl dodecanoateHMDB
Isopentyl dodecylateHMDB
Lauric acid, isopentyl esterHMDB
Lauric acid, isopentyl ester (8ci)HMDB
Chemical FormulaC17H34O2
Average Molecular Weight270.4507
Monoisotopic Molecular Weight270.255880332
IUPAC Name3-methylbutyl dodecanoate
Traditional Name3-methylbutyl dodecanoate
CAS Registry Number6309-51-9
SMILES
CCCCCCCCCCCC(=O)OCCC(C)C
InChI Identifier
InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-17(18)19-15-14-16(2)3/h16H,4-15H2,1-3H3
InChI KeyFVKRIDSRWFEQME-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 Point311.00 to 312.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.014 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP7.253 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00012 g/LALOGPS
logP6.71ALOGPS
logP6.24ChemAxon
logS-6.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity81.87 m³·mol⁻¹ChemAxon
Polarizability36.04 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+170.13931661259
DarkChem[M-H]-170.95631661259
DeepCCS[M+H]+173.6930932474
DeepCCS[M-H]-171.13930932474
DeepCCS[M-2H]-206.54530932474
DeepCCS[M+Na]+182.31730932474
AllCCS[M+H]+177.332859911
AllCCS[M+H-H2O]+174.332859911
AllCCS[M+NH4]+180.032859911
AllCCS[M+Na]+180.832859911
AllCCS[M-H]-175.132859911
AllCCS[M+Na-2H]-176.632859911
AllCCS[M+HCOO]-178.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Methylbutyl dodecanoateCCCCCCCCCCCC(=O)OCCC(C)C2088.4Standard polar33892256
3-Methylbutyl dodecanoateCCCCCCCCCCCC(=O)OCCC(C)C1809.6Standard non polar33892256
3-Methylbutyl dodecanoateCCCCCCCCCCCC(=O)OCCC(C)C1879.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl dodecanoate EI-B (Non-derivatized)splash10-00di-9000000000-f04bbe3cb1e2c92292622017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl dodecanoate EI-B (Non-derivatized)splash10-00di-9000000000-14f4e120c1f43ffbf5572017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl dodecanoate EI-B (Non-derivatized)splash10-00di-9000000000-f62dffce0c84125707522017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl dodecanoate EI-B (Non-derivatized)splash10-00di-9000000000-f04bbe3cb1e2c92292622018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl dodecanoate EI-B (Non-derivatized)splash10-00di-9000000000-14f4e120c1f43ffbf5572018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl dodecanoate EI-B (Non-derivatized)splash10-00di-9000000000-f62dffce0c84125707522018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylbutyl dodecanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fr-9510000000-f2c699d5d9555f3e68082017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylbutyl dodecanoate 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 dodecanoate 10V, Negative-QTOFsplash10-0159-3890000000-43a549852b91701cadf82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl dodecanoate 20V, Negative-QTOFsplash10-000t-2910000000-cef670e13d77b6c2b7592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl dodecanoate 40V, Negative-QTOFsplash10-0a4i-9600000000-3e866b8eb7f2133332ad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl dodecanoate 10V, Negative-QTOFsplash10-014i-0190000000-c33f80f6eb3e4b352f942021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl dodecanoate 20V, Negative-QTOFsplash10-014i-2690000000-755c6d7b0a03be9141e42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl dodecanoate 40V, Negative-QTOFsplash10-052g-2900000000-2bed9451bc301dd515502021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl dodecanoate 10V, Positive-QTOFsplash10-00di-4490000000-890eb4f6da32f8a9d1922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl dodecanoate 20V, Positive-QTOFsplash10-00di-9510000000-3335511c098abfdc885d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl dodecanoate 40V, Positive-QTOFsplash10-0abc-9100000000-927cafa748aa857ac8412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl dodecanoate 10V, Positive-QTOFsplash10-00di-5590000000-30698bd94b4ed194023c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl dodecanoate 20V, Positive-QTOFsplash10-00di-9200000000-d235b335b1f3238c338b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl dodecanoate 40V, Positive-QTOFsplash10-052f-9000000000-95cb9567af3895ae909d2021-09-24Wishart 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 IDFDB016405
KNApSAcK IDNot Available
Chemspider ID55315
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61386
PDB IDNot Available
ChEBI ID87343
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1003691
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.