Showing Compound (+/-)-Ethyl 2-hydroxy-3-methylvalerate (FDB009394)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:33 UTC

Update date

2018-05-28 23:23:18 UTC

Primary ID

FDB009394

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(+/-)-Ethyl 2-hydroxy-3-methylvalerate

Description

(+/-)-Ethyl 2-hydroxy-3-methylvalerate 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 (+/-)-Ethyl 2-hydroxy-3-methylvalerate.

CAS Number

24323-38-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
(+/-)-ethyl 2-hydroxy-3-methylvaleric acid	Generator

Predicted Properties

Property	Value	Source
Water Solubility	26 g/L	ALOGPS
logP	1.5	ALOGPS
logP	1.36	ChemAxon
logS	-0.79	ALOGPS
pKa (Strongest Acidic)	12.48	ChemAxon
pKa (Strongest Basic)	-3.9	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	5	ChemAxon
Refractivity	41.95 m³·mol⁻¹	ChemAxon
Polarizability	17.78 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C8H16O3

IUPAC name

ethyl 2-hydroxy-3-methylpentanoate

InChI Identifier

InChI=1S/C8H16O3/c1-4-6(3)7(9)8(10)11-5-2/h6-7,9H,4-5H2,1-3H3

InChI Key

TXLBCYISDOYPIH-UHFFFAOYSA-N

Isomeric SMILES

CCOC(=O)C(O)C(C)CC

Average Molecular Weight

160.2108

Monoisotopic Molecular Weight

160.109944378

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
Monosaccharide
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:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
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	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	(+/-)-Ethyl 2-hydroxy-3-methylvalerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000i-9000000000-4a4882083418b7525d74	Spectrum
Predicted GC-MS	(+/-)-Ethyl 2-hydroxy-3-methylvalerate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-9710000000-7d3a029e54e11ba0071a	Spectrum
Predicted GC-MS	(+/-)-Ethyl 2-hydroxy-3-methylvalerate, 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	splash10-03di-4900000000-e125758cdcda593f9ff6	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9200000000-bb83c48cee34da4aab9a	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-3a167e1eea8daaf3e7e0	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-5900000000-28d12bb3e2d4ad5a17fc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08fs-9700000000-09972f2584be2e8f3169	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4j-9000000000-fdb911eccdcc68d26cb7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-9600000000-cff1093c88c3fee15c86	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9000000000-9c7c815b0f831377d0c1	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aou-9000000000-a0c6ddff6a55aa5ced6e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-8f721ac0687e64e8b9a1	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dl-9600000000-f9684d298d550276b134	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0005-9200000000-9bb8d8ddb9539c92a771	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

13658708

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

13026600

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32270

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

1233

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

rw1593731

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

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference