Showing Compound 2-Ethylbutanoic acid (FDB003245)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:43 UTC

Update date

2018-05-28 23:11:17 UTC

Primary ID

FDB003245

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Ethylbutanoic acid

Description

2-Ethylbutanoic acid, also known as 2-ethylbutanoate, belongs to the class of organic compounds known as branched fatty acids. These are fatty acids containing a branched chain. Based on a literature review a small amount of articles have been published on 2-Ethylbutanoic acid.

CAS Number

88-09-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
(C2H5)2chcooh	HMDB
(C2H5)2CHCOOH	biospider
2-Ethyl butanoic acid	HMDB
2-Ethyl-butanoic acid	HMDB
2-Ethyl-butyrate	Generator, HMDB
2-Ethyl-butyric acid	ChEMBL, HMDB
2-Ethyl-N-butyric acid	HMDB
2-Ethyl-n-butyric acid	biospider
2-Ethylbutanoate	Generator
2-Ethylbutyric acid	HMDB

Showing 1 to 10 of 31 entries

Predicted Properties

Property	Value	Source
Water Solubility	18.5 g/L	ALOGPS
logP	1.74	ALOGPS
logP	1.91	ChemAxon
logS	-0.8	ALOGPS
pKa (Strongest Acidic)	5.04	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	31.05 m³·mol⁻¹	ChemAxon
Polarizability	12.92 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

C6H12O2

IUPAC name

2-ethylbutanoic acid

InChI Identifier

InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)

InChI Key

OXQGTIUCKGYOAA-UHFFFAOYSA-N

Isomeric SMILES

CCC(CC)C(O)=O

Average Molecular Weight

116.1583

Monoisotopic Molecular Weight

116.083729628

Classification

Description

Belongs to the class of organic compounds known as branched fatty acids. These are fatty acids containing a branched chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Branched fatty acids

Alternative Parents

Substituents

Branched fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Branched fatty acids (LMFA01020077 )

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

Show entries

Search:

Property	Value	Reference
Boiling Point	Bp13 90°	DFC
Charge	Not Available
Density	d20 0.92	DFC
Experimental logP	1.68	SANGSTER (1993)
Experimental pKa	pKa 4.73 (25°,H2O at)	DFC
Experimental Water Solubility	18 mg/mL at 20 oC	RIEMENSCHNEIDER,W (1986)
Isoelectric point	Not Available
Mass Composition	C 62.04%; H 10.41%; O 27.55%	DFC
Melting Point	Fp -15°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	2-Ethylbutanoic acid, non-derivatized, GC-MS Spectrum	splash10-007c-9000000000-dbe4308a7aba1f8b1fdf	Spectrum
GC-MS	2-Ethylbutanoic acid, non-derivatized, GC-MS Spectrum	splash10-007c-9000000000-dbe4308a7aba1f8b1fdf	Spectrum
Predicted GC-MS	2-Ethylbutanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00vl-9100000000-5476a8a41cb951ffee24	Spectrum
Predicted GC-MS	2-Ethylbutanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-9200000000-ef619e3db9bb76f469cf	Spectrum
Predicted GC-MS	2-Ethylbutanoic acid, 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	splash10-014i-7900000000-d0f2c7acd46b28905b8e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9200000000-7d9fea82e813c2f83b15	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0096-9000000000-af987f811e7a646f50c3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-4900000000-887e435df0b4ac88f541	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00xr-9400000000-08331dd6d7c9cc7947c0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00xu-9000000000-d39604dbae21a94e0a18	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00xu-9200000000-46b98445339efcc97502	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-32c5d40205bdafeba3b8	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-391959bd5ee3510956f4	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-f02a8c6af96b787bcd37	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-4900000000-ec5300d8498008e81096	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00or-9000000000-2c086168692290ae8df9	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

6649

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

6915

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31221

CRC / DFC (Dictionary of Food Compounds) ID

CTW86-G:CTW86-G

EAFUS ID

1160

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

rw1021031

SuperScent ID

6915

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Show entries

Search:

Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Show entries

Search:

Flavor	Citations
acidic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
berry	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
caramel	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
dry	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.
sour	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
whiskey	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.