Showing Compound (S)-(+)-ethyl-2-methylbutanoate (FDB029639)

Record Information

Version

1.0

Creation date

2011-09-26 22:53:19 UTC

Update date

2015-07-21 06:59:53 UTC

Primary ID

FDB029639

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(S)-(+)-ethyl-2-methylbutanoate

Description

Ethyl 2-methylbutyrate, also known as ethyl α-methylbutyric 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 significant number of articles have been published on Ethyl 2-methylbutyrate.

CAS Number

10307-61-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-Methylbutanoic acid ethyl ester	ChEBI
Butanoic acid, 2-methyl-, ethyl ester	ChEBI
Butyric acid, 2-methyl-, ethyl ester	ChEBI
Ethyl 2-methylbutanoate	ChEBI
Ethyl alpha-methylbutyrate	ChEBI
2-Methylbutanoate ethyl ester	Generator
Butanoate, 2-methyl-, ethyl ester	Generator
Butyrate, 2-methyl-, ethyl ester	Generator
Ethyl 2-methylbutanoic acid	Generator
Ethyl a-methylbutyrate	Generator
Ethyl a-methylbutyric acid	Generator
Ethyl alpha-methylbutyric acid	Generator
Ethyl α-methylbutyrate	Generator
Ethyl α-methylbutyric acid	Generator
Ethyl 2-methylbutyric acid	Generator
2-Methyl-ethyl ester(.+-.)-butanoic acid	HMDB
2-Methyl-ethyl ester(.+/-.)-butanoic acid	HMDB
Butyric acid, 2-methyl-, ethyl ester (8ci)	HMDB
Ethyl 2-methyl butyrate	HMDB
Ethyl alpha -methylbutyrate	HMDB
FEMA 2443	HMDB
Ethyl 2-methyl-butanoic acid	Generator

Predicted Properties

Property	Value	Source
Water Solubility	4.16 g/L	ALOGPS
logP	2.38	ALOGPS
logP	1.97	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	35.96 m³·mol⁻¹	ChemAxon
Polarizability	15.09 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C7H14O2

IUPAC name

ethyl 2-methylbutanoate

InChI Identifier

InChI=1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3

InChI Key

HCRBXQFHJMCTLF-UHFFFAOYSA-N

Isomeric SMILES

CCOC(=O)C(C)CC

Average Molecular Weight

130.1849

Monoisotopic Molecular Weight

130.099379692

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
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 Framework

Aliphatic acyclic compounds

External Descriptors

Wax monoesters (LMFA07010506 )

Ontology

No ontology term

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
GC-MS	Ethyl 2-methylbutyrate, non-derivatized, GC-MS Spectrum	splash10-0pdi-9200000000-bdeaf3cfa63daefe3b19	Spectrum
GC-MS	Ethyl 2-methylbutyrate, non-derivatized, GC-MS Spectrum	splash10-0pdi-9200000000-bdeaf3cfa63daefe3b19	Spectrum
Predicted GC-MS	Ethyl 2-methylbutyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-9100000000-c67ce7d1e083ae180d47	Spectrum
Predicted GC-MS	Ethyl 2-methylbutyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ethyl 2-methylbutyrate, 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	splash10-001i-3900000000-1f771d5f122d8509ac26	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053i-9300000000-9d896e54b70902ce1a56	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-929834da4bfe99de3b57	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-2900000000-71f2b191506baa048335	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9800000000-ea2d1545369149cc6c65	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9100000000-ea16ca910e6ea9fbf53f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-1900000000-c83f92da456b78baea0e	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fba-9800000000-cc057d042e5f608aaa5a	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pb9-9100000000-93094248cf7d4c3b50b8	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-9100000000-88ec4256d75360c1f963	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-9000000000-cd986aae045be0820fb7	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-88b9f9e582718680dd72	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

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

10307-61-6

GoodScent ID

rw1551631

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
apple	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0 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