Record Information
Version1.0
Creation date2010-04-08 22:11:38 UTC
Update date2015-07-20 23:14:29 UTC
Primary IDFDB015068
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDodecyl 2-methylpropanoate
DescriptionDodecyl 2-methylpropanoate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a significant number of articles have been published on Dodecyl 2-methylpropanoate.
CAS Number6624-71-1
Structure
Thumb
Synonyms
SynonymSource
Dodecyl 2-methylpropanoic acidGenerator
Dodecyl isobutyrateHMDB
FEMA 3452HMDB
Isobutyric acid, dodecyl esterHMDB
Isobutyric acid, dodecyl ester (8ci)HMDB
Lauryl 2-methylpropanoateHMDB
Lauryl isobutyrateHMDB
Propanoic acid, 2-methyl-, dodecyl esterHMDB
Dodecyl 2-methylpropanoatedb_source
Isobutyric acid, dodecyl ester (8CI)biospider
Predicted Properties
PropertyValueSource
Water Solubility0.00019 g/LALOGPS
logP6.6ALOGPS
logP6.05ChemAxon
logS-6.1ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity77.3 m³·mol⁻¹ChemAxon
Polarizability34.28 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H32O2
IUPAC namedodecyl 2-methylpropanoate
InChI IdentifierInChI=1S/C16H32O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3/h15H,4-14H2,1-3H3
InChI KeyLDPLLPONRGVDGK-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCOC(=O)C(C)C
Average Molecular Weight256.4241
Monoisotopic Molecular Weight256.240230268
Classification
Description Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty alcohol esters
Alternative Parents
Substituents
  • Fatty alcohol 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

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 74.94%; H 12.58%; O 12.48%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
Densityd204 0.85DFC
Refractive Indexn20D 1.4332DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSDodecyl 2-methylpropanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dl-9500000000-69427a09bd11ae31e395Spectrum
Predicted GC-MSDodecyl 2-methylpropanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-4490000000-dd8a0283bb72f84731302016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01b9-9820000000-e27f0c0e51c67638444b2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fu-9200000000-c380ee8515ea8f2d289a2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-3190000000-e5e7cd213bfb9b87a1982016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9120000000-7c64e5e9a6e71f7af0ea2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9100000000-1d25d13bce56cb916d632016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052r-9250000000-b9728d92a7cd6ebdada12021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-e2486487620739e945182021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9000000000-72acf42f93ea454c3b232021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9240000000-3ae3bfb40b52dea97c0b2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-9100000000-f256f777f8de7da6c83b2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-6f907dea6b7a005badf92021-09-25View Spectrum
NMRNot Available
ChemSpider ID213075
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID243691
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36210
CRC / DFC (Dictionary of Food Compounds) IDCVK55-C:JYB42-X
EAFUS ID1081
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1036251
SuperScent IDNot Available
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
faint
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  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