ContaminantDB: BUTYL ISOVALERATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:56:14 UTC

Update Date

2016-11-09 01:09:26 UTC

Accession Number

CHEM004912

Identification

Common Name

BUTYL ISOVALERATE

Class

Small Molecule

Description

Butyl 3-methylbutanoate is found in alcoholic beverages. Butyl 3-methylbutanoate is used in fruit flavouring. Butyl 3-methylbutanoate is present in apricot, banana, strawberries, Parmesan and gruyere de comte cheeses, white wine, olives, plums, jack fruit, cherimoga and lamb's lettuc

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Butyl 3-methylbutanoic acid	Generator
1-Butyl isovalerate	HMDB
Butanoic acid, 3-methyl-, butyl ester	HMDB
Butyl 3-methylbutyrate	HMDB
Butyl isopentanoate	HMDB
Butyl isovalerate	HMDB
Butyl isovalerianate	HMDB
FEMA 2218	HMDB
N-Butyl 3-methylbutanoate	HMDB
N-Butyl isopentanoate	HMDB
N-Butyl isovalerate	HMDB
1-Methylbutyl 3-methylbutanoic acid	Generator

Chemical Formula

C₉H₁₈O₂

Average Molecular Mass

158.238 g/mol

Monoisotopic Mass

158.131 g/mol

CAS Registry Number

109-19-3

IUPAC Name

butyl 3-methylbutanoate

Traditional Name

butyl isovalerate

SMILES

CCCCOC(=O)CC(C)C

InChI Identifier

InChI=1S/C9H18O2/c1-4-5-6-11-9(10)7-8(2)3/h8H,4-7H2,1-3H3

InChI Key

AYWJSCLAAPJZEF-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

Wax monoesters (LMFA07010652 )

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	0.58 g/L	ALOGPS
logP	3.15	ALOGPS
logP	2.68	ChemAxon
logS	-2.4	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	6	ChemAxon
Refractivity	45.06 m³·mol⁻¹	ChemAxon
Polarizability	19.11 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)	splash10-0a4u-9000000000-8dd1d91769ff865eda84	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4u-9000000000-8dd1d91769ff865eda84	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-9000000000-d17977361e54b8e87f0f	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	splash10-0a4i-7900000000-56a693e9b0e01cb69a7d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9100000000-ed0591535377a7fcae4e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-8b87a907dc105a162036	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a59-8900000000-d73b5432a01d094413aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pc0-9500000000-8c1b5d82216ce8322121	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a59-9100000000-fba64091fe32ab005fe0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9100000000-0a6e4474d845a7310073	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0532-9200000000-30e52c66b3e5790600cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9000000000-c9a73ffc73f3fbec52dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9200000000-114693636fc854bd33ce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052o-9000000000-10d17cf18ec103ac67c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-18bb30ea4bd838e8de13	Spectrum