ContaminantDB: ETHYL ISOVALERATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:04:42 UTC

Update Date

2016-11-09 01:09:34 UTC

Accession Number

CHEM005638

Identification

Common Name

ETHYL ISOVALERATE

Class

Small Molecule

Description

The fatty acid ethyl ester of isovaleric acid.

Contaminant Sources

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

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Ethyl 3-methylbutyrate	ChEBI
Ethyl beta-methylbutyrate	ChEBI
Ethyl isopentanoate	ChEBI
Ethyl 3-methylbutyric acid	Generator
Ethyl b-methylbutyrate	Generator
Ethyl b-methylbutyric acid	Generator
Ethyl beta-methylbutyric acid	Generator
Ethyl β-methylbutyrate	Generator
Ethyl β-methylbutyric acid	Generator
Ethyl isopentanoic acid	Generator
Ethyl isovaleric acid	Generator
3-Methylbutanoic acid ethyl ester	HMDB
3-Methylbutyric acid ethyl ester	HMDB
Butyric acid, 3-methyl-, ethyl ester (6ci,7ci,8ci)	HMDB
Ethyl 3-methylbutanoate	HMDB
Ethyl iso-pentanoate	HMDB
Ethyl isovalerianate	HMDB
Ethylisovalerate	HMDB
FEMA 2463	HMDB
Isovaleric acid, ethyl ester	HMDB
Ethyl 3-methyl-butanoic acid	Generator
Ethyl isovalerate	MeSH
Ethyl 3-methyl butanoic acid	Generator

Chemical Formula

C₇H₁₄O₂

Average Molecular Mass

130.185 g/mol

Monoisotopic Mass

130.099 g/mol

CAS Registry Number

108-64-5

IUPAC Name

ethyl 3-methylbutanoate

Traditional Name

ethyl isovalerate

SMILES

CCOC(=O)CC(C)C

InChI Identifier

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

InChI Key

PPXUHEORWJQRHJ-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

fatty acid ethyl ester (CHEBI:31571 )
Wax monoesters (LMFA07010511 )

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	4.05 g/L	ALOGPS
logP	2.21	ALOGPS
logP	1.71	ChemAxon
logS	-1.5	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	35.94 m³·mol⁻¹	ChemAxon
Polarizability	14.99 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)	splash10-000i-9000000000-131dee797c5fc67efffb	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-002r-9000000000-2e5a458a237911c47c6a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-9000000000-131dee797c5fc67efffb	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-002r-9000000000-2e5a458a237911c47c6a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a73-9000000000-c1b7378681f97f4f6e00	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	splash10-001i-6900000000-8ba1d1c1f966ad17dca5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0007-9100000000-eed32a90ffaed5691eae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-4aa67dd97a013a36b699	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0059-8900000000-e5224d86eecfb1c05567	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003r-9300000000-52d42ab52ca889399d3d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a5d-9000000000-9371873aec37f0034169	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052o-9100000000-766f5583c2402ffa0e2c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-2aebc9e53f59ab2f7170	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-60a8c2b40ca14ed3bcc8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004j-7900000000-83afa7944c4e41de10ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-d45b079d526eaee5b551	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9000000000-80702d1ca5b1addba359	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0550-9000000000-fe91c2131284961ab91b	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
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum