ContaminantDB: ETHYL BUTYRATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:03:48 UTC

Update Date

2016-11-09 01:09:34 UTC

Accession Number

CHEM005566

Identification

Common Name

ETHYL BUTYRATE

Class

Small Molecule

Description

A butyrate ester resulting from the formal condensation of the hydroxy group of ethanol with the carboxy group of butyric acid.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces
HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Butanoic acid ethyl ester	ChEBI
Butyric acid ethyl ester	ChEBI
Ethyl 1-butyrate	ChEBI
Ethyl butanoate	ChEBI
Ethyl ester OF butanoic acid	ChEBI
Ethyl N-butanoate	ChEBI
Ethyl N-butyrate	ChEBI
N-Butyric acid ethyl ester	ChEBI
Butanoate ethyl ester	Generator
Butyrate ethyl ester	Generator
Ethyl 1-butyric acid	Generator
Ethyl butanoic acid	Generator
Ethyl ester OF butanoate	Generator
Ethyl N-butanoic acid	Generator
Ethyl N-butyric acid	Generator
N-Butyrate ethyl ester	Generator
Ethyl butyric acid	Generator
Butyric ester	HMDB
Butyric ether	HMDB
FEMA 2427	HMDB

Chemical Formula

C₆H₁₂O₂

Average Molecular Mass

116.158 g/mol

Monoisotopic Mass

116.084 g/mol

CAS Registry Number

105-54-4

IUPAC Name

ethyl butanoate

Traditional Name

ethyl butyrate

SMILES

CCCC(=O)OCC

InChI Identifier

InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3

InChI Key

OBNCKNCVKJNDBV-UHFFFAOYSA-N

Chemical Taxonomy

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

Not Available

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	11.8 g/L	ALOGPS
logP	1.8	ALOGPS
logP	1.42	ChemAxon
logS	-0.99	ALOGPS
pKa (Strongest Basic)	-7	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	31.39 m³·mol⁻¹	ChemAxon
Polarizability	13.24 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)	splash10-00g3-9000000000-78bbe008aa184177c5ca	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00du-9000000000-5cfbe6fd33a8e1accffd	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00du-9000000000-c6cfb5c94d0be8f6153a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0096-9000000000-8f2e75f476f548f5d68d	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00g3-9000000000-78bbe008aa184177c5ca	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00du-9000000000-5cfbe6fd33a8e1accffd	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00du-9000000000-c6cfb5c94d0be8f6153a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0096-9000000000-8f2e75f476f548f5d68d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9000000000-681e8d0e7e97ea57bfbb	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0002-9200000000-3568e345aee8469c2994	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-03di-0900000000-32a00a5f041be990cde0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-7900000000-ea02ea57673f2490b51a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00xs-9100000000-df0b54ac1fa8525b1134	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-9000000000-7cbb94a53431764f494f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-9800000000-8c3309a6f50be5bc0172	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9200000000-66220671a69653c03e79	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kg-9000000000-4d7029f372de06bbfb66	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kk-9100000000-04d594827ffb1ee4fcf6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9000000000-79ee53f899ebd32622e2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-9000000000-caf247292d3074b4c7f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dl-9000000000-d9c4257770ffe04a8c1f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-943b0d60015b8b4d4e42	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-6c6087ea2f0351280d9e	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0096-9000000000-92f15d6d1e57255a3478	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C 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
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum