Record Information
Version1.0
Creation date2010-04-08 22:11:38 UTC
Update date2015-07-20 23:14:47 UTC
Primary IDFDB015089
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl DL-Leucate
DescriptionFlavouring ingredient
CAS Number40348-72-9
Structure
Thumb
Synonyms
SynonymSource
Methyl DL-leucic acidGenerator
FEMA 3706HMDB
Methyl 2-hydroxy-4-methylpentanoateHMDB
Methyl 2-hydroxy-4-methylvalerateHMDB
Methyl 2-hydroxyisocaproateHMDB
Pentanoic acid, 2-hydroxy-4-methyl-, methyl esterHMDB
Valeric acid, 2-hydroxy-4-methyl-, methyl esterHMDB
(±)-2-Hydroxy-4-methylpentanoic acid methyl estermanual
DL-Leucic acid methyl estermanual
Methyl (±)-2-Hydroxy-4-methylpentanoatemanual
Methyl DL-Leucatemanual
Predicted Properties
PropertyValueSource
Water Solubility59.8 g/LALOGPS
logP0.77ALOGPS
logP0.93ChemAxon
logS-0.39ALOGPS
pKa (Strongest Acidic)12.7ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity37.28 m³·mol⁻¹ChemAxon
Polarizability15.95 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H14O3
IUPAC namemethyl 2-hydroxy-4-methylpentanoate
InChI IdentifierInChI=1S/C7H14O3/c1-5(2)4-6(8)7(9)10-3/h5-6,8H,4H2,1-3H3
InChI KeyJOSNYUDSMPILKL-UHFFFAOYSA-N
Isomeric SMILESCOC(=O)C(O)CC(C)C
Average Molecular Weight146.1843
Monoisotopic Molecular Weight146.094294314
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
  • Methyl ester
  • Secondary alcohol
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 57.51%; H 9.65%; O 32.83%DFC
Melting PointNot Available
Boiling PointBp10 72°DFC
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 Indexn20D 1.4250DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-f58b7788d26ac647f57aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0596-9300000000-29026f08b53e68e89aebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-3900000000-4315fb047ee61e256ab9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9500000000-dfc5267f71e0ab224842View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-577e0e330838e63f73fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1900000000-8654aa1d5c9e03e7ccf9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06r2-8900000000-94708b2126ea6699c3b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-2cf54bbcfb80c43f95c5View in MoNA
ChemSpider ID56633
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62908
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36231
CRC / DFC (Dictionary of Food Compounds) IDGZT93-Z:JYC19-A
EAFUS ID2371
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1037531
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
sweet
  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.
musty
  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