Showing Compound Methyl DL-Leucate (FDB015089)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:38 UTC

Update date

2015-07-20 23:14:47 UTC

Primary ID

FDB015089

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Methyl DL-Leucate

Description

Methyl DL-Leucate 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 Methyl DL-Leucate.

CAS Number

40348-72-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Methyl DL-leucic acid	Generator
FEMA 3706	HMDB
Methyl 2-hydroxy-4-methylpentanoate	HMDB
Methyl 2-hydroxy-4-methylvalerate	HMDB
Methyl 2-hydroxyisocaproate	HMDB
Pentanoic acid, 2-hydroxy-4-methyl-, methyl ester	HMDB
Valeric acid, 2-hydroxy-4-methyl-, methyl ester	HMDB
(±)-2-Hydroxy-4-methylpentanoic acid methyl ester	manual
DL-Leucic acid methyl ester	manual
Methyl (±)-2-Hydroxy-4-methylpentanoate	manual
Methyl DL-Leucate	manual

Predicted Properties

Property	Value	Source
Water Solubility	59.8 g/L	ALOGPS
logP	0.77	ALOGPS
logP	0.93	ChemAxon
logS	-0.39	ALOGPS
pKa (Strongest Acidic)	12.7	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	37.28 m³·mol⁻¹	ChemAxon
Polarizability	15.95 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C7H14O3

IUPAC name

methyl 2-hydroxy-4-methylpentanoate

InChI Identifier

InChI=1S/C7H14O3/c1-5(2)4-6(8)7(9)10-3/h5-6,8H,4H2,1-3H3

InChI Key

JOSNYUDSMPILKL-UHFFFAOYSA-N

Isomeric SMILES

COC(=O)C(O)CC(C)C

Average Molecular Weight

146.1843

Monoisotopic Molecular Weight

146.094294314

Classification

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty 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 Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Urine

Subcellular:

Cell and elements:

Extracellular

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 57.51%; H 9.65%; O 32.83%	DFC
Melting Point	Not Available
Boiling Point	Bp10 72°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	n20D 1.4250	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Methyl DL-Leucate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9000000000-f58b7788d26ac647f57a	Spectrum
Predicted GC-MS	Methyl DL-Leucate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0596-9300000000-29026f08b53e68e89aeb	Spectrum
Predicted GC-MS	Methyl DL-Leucate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Methyl DL-Leucate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-3900000000-4315fb047ee61e256ab9	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9500000000-dfc5267f71e0ab224842	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-577e0e330838e63f73fb	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1900000000-8654aa1d5c9e03e7ccf9	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06r2-8900000000-94708b2126ea6699c3b7	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-2cf54bbcfb80c43f95c5	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014u-9000000000-d873eca0e029cbcdc523	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9000000000-e6f1e524cad40825aa3e	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-d8340aa90193cd509b5f	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01ot-1900000000-bc97e870d8137a704c97	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052r-9200000000-93c6ca5ae673dabc1196	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05n0-9000000000-97e7d0699ee97c00f79b	Spectrum

NMR

Not Available

External Links

ChemSpider ID

56633

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

62908

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36231

CRC / DFC (Dictionary of Food Compounds) ID

GZT93-Z:JYC19-A

EAFUS ID

2371

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1037531

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
musty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.