ContaminantDB: 2-ETHYLBUTYRIC ACID

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:03:50 UTC

Update Date

2016-11-09 01:09:34 UTC

Accession Number

CHEM005568

Identification

Common Name

2-ETHYLBUTYRIC ACID

Class

Small Molecule

Description

2-Ethylbutanoic acid occurs in bread crusts and geranium oil. Also found in tobacco vapour

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Ethylbutanoate	Generator
2-Ethyl-butyric acid	ChEMBL, HMDB
2-Ethyl-butyrate	Generator, HMDB
(C2H5)2chcooh	HMDB
2-Ethyl butanoic acid	HMDB
2-Ethyl-butanoic acid	HMDB
2-Ethyl-N-butyric acid	HMDB
2-Ethylbutyric acid	HMDB
2-Ethylbutyric acid, 8ci	HMDB
3-Pentane-carboxylic acid	HMDB
3-Pentanecarboxylic acid	HMDB
a-Ethylbutyric acid	HMDB
alpha-Ethylbutyric acid	HMDB
alpha-Ethylbuytyric acid	HMDB
Diethyl acetic acid	HMDB
Diethyl-acetic acid	HMDB
Diethylacetic acid	HMDB
FEMA 2429	HMDB
Pentane-3-carboxylic acid	HMDB
Diethyl acetate	Generator

Chemical Formula

C₆H₁₂O₂

Average Molecular Mass

116.158 g/mol

Monoisotopic Mass

116.084 g/mol

CAS Registry Number

88-09-5

IUPAC Name

2-ethylbutanoic acid

Traditional Name

2-ethylbutyric acid

SMILES

CCC(CC)C(O)=O

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

Chemical Taxonomy

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 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-007c-9000000000-dbe4308a7aba1f8b1fdf	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-007c-9000000000-dbe4308a7aba1f8b1fdf	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00vl-9100000000-5476a8a41cb951ffee24	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9200000000-ef619e3db9bb76f469cf	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-7900000000-d0f2c7acd46b28905b8e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9200000000-7d9fea82e813c2f83b15	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0096-9000000000-af987f811e7a646f50c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-4900000000-887e435df0b4ac88f541	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00xr-9400000000-08331dd6d7c9cc7947c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00xu-9000000000-d39604dbae21a94e0a18	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00xu-9200000000-46b98445339efcc97502	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-32c5d40205bdafeba3b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-391959bd5ee3510956f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-f02a8c6af96b787bcd37	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-4900000000-ec5300d8498008e81096	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00or-9000000000-2c086168692290ae8df9	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum