Record Information
Version1.0
Creation date2010-04-08 22:12:25 UTC
Update date2015-07-20 23:29:44 UTC
Primary IDFDB016405
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number6309-51-9
Structure
Thumb
Synonyms
SynonymSource
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
3-Methylbutyl dodecanoatedb_source
Iso-amyl n-dodecanoatebiospider
Lauric acid, isopentyl ester (8CI)biospider
Predicted 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
Chemical FormulaC17H34O2
IUPAC name3-methylbutyl dodecanoate
InChI IdentifierInChI=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
Isomeric SMILESCCCCCCCCCCCC(=O)OCCC(C)C
Average Molecular Weight270.4507
Monoisotopic Molecular Weight270.255880332
Classification
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
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 75.50%; H 12.67%; O 11.83%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS3-Methylbutyl dodecanoate, non-derivatized, GC-MS Spectrumsplash10-00di-9000000000-f04bbe3cb1e2c9229262Spectrum
GC-MS3-Methylbutyl dodecanoate, non-derivatized, GC-MS Spectrumsplash10-00di-9000000000-14f4e120c1f43ffbf557Spectrum
GC-MS3-Methylbutyl dodecanoate, non-derivatized, GC-MS Spectrumsplash10-00di-9000000000-f62dffce0c8412570752Spectrum
GC-MS3-Methylbutyl dodecanoate, non-derivatized, GC-MS Spectrumsplash10-00di-9000000000-f04bbe3cb1e2c9229262Spectrum
GC-MS3-Methylbutyl dodecanoate, non-derivatized, GC-MS Spectrumsplash10-00di-9000000000-14f4e120c1f43ffbf557Spectrum
GC-MS3-Methylbutyl dodecanoate, non-derivatized, GC-MS Spectrumsplash10-00di-9000000000-f62dffce0c8412570752Spectrum
Predicted GC-MS3-Methylbutyl dodecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05fr-9510000000-f2c699d5d9555f3e6808Spectrum
Predicted GC-MS3-Methylbutyl dodecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0159-3890000000-43a549852b91701cadf8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000t-2910000000-cef670e13d77b6c2b759Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9600000000-3e866b8eb7f2133332adSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0190000000-c33f80f6eb3e4b352f94Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-2690000000-755c6d7b0a03be9141e4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052g-2900000000-2bed9451bc301dd51550Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-4490000000-890eb4f6da32f8a9d192Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9510000000-3335511c098abfdc885dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abc-9100000000-927cafa748aa857ac841Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-5590000000-30698bd94b4ed194023cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9200000000-d235b335b1f3238c338bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-95cb9567af3895ae909dSpectrum
NMRNot Available
ChemSpider ID55315
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61386
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37372
CRC / DFC (Dictionary of Food Compounds) IDCPX59-D:KQY69-C
EAFUS ID1836
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1003691
SuperScent ID61386
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
beer
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
brandy
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
rum
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
wine
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
peach
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference