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Classification
Quality
Toxicity & Safety
Receptors

Compound Summary

General Compound Information

methyl 3-methylbutanoate

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Description

Methyl 3-methylbutanoate is a fatty acid ester.

Synonyms

Methyl isovalerate; Methyl 3-methylbutanoate; 556-24-1; Methyl isopentanoate; Methyl 3-methylbutyrate;

Isovaleric acid, methyl ester;Butanoic acid, 3-methyl-, methyl ester;Methyl isovalerianate;FEMA No. 2753;methylisovalerate;3-Methylbutanoic acid methyl ester;Isovaleric Acid Methyl Ester;3-methyl-butanoic acid methyl ester;QPS4788198;Methyl isovalerate (natural);EINECS 209-117-3;UN2400;BRN 1699922;isopentanoic acid methyl ester;UNII-QPS4788198;Methyl iso-valerate;methyl 3-methyl butanoate;Isovaleric acid-methyl ester;3-Methylbutanoic acid methyl;Methyl isovalerate [UN2400] [Flammable liquid];4-02-00-00897 (Beilstein Handbook Reference);SCHEMBL112862;METHYL ISOVALERATE [MI];DTXSID5060300;METHYL ISOVALERATE [FCC];CHEBI:89832;FEMA 2753;METHYL ISOVALERATE [FHFI];Methyl isovalerate, >=99%, FG;ZINC391144;3-methyl-butyric acid methyl ester;BBL011395;LMFA07010950;MFCD00042866;STL146498;AKOS005721109;Methyl isovalerate, >=98.0% (GC);Methyl isovalerate, analytical standard;UN 2400;AS-40996;DB-003722;FT-0627534;I0198;EN300-220515;Methyl isovalerate [UN2400] [Flammable liquid];Q27162017;

FlavorDB ID

2804

PUBCHEM ID

Molecular Weight

116.16 Molecular Formula

C6H12O2

Openeye Can Smiles

CC(C)CC(=O)OC

IUPAC Inchikey

OQAGVSWESNCJJT-UHFFFAOYSA-N

Network

Similarity

CATEGORY	QUALITY	THRESHOLD	OCCURENCE	REFERENCE
smell	fruity	1.894e-2 µmol/L	jackfruit pulp	details
smell	fruity	1.894e-2 µmol/L	cempedak	details

Toxicity Summary
Link to the Distributed Structure-Searchable Toxicity (DSSTox) Database

Food Additive Safety (OFAS)
METHYL ISOVALERATE is used for FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT. More food additive safty information please view GRAS report.

EFSA's chemical Hazards Database : OpenFoodTox
This compound is found in OpenFoodTox with the name: Methyl isovalerate

Reference point : Defined point on an experimental dose–response relationship for the critical effect. This term is synonymous to Point of departure (USA). Reference points include the lowest or no observed adverse effect level (LOAEL/NOAEL) or benchmark dose lower confidence limit (BDML), used to derive a reference value or Margin of Exposure in human and animal health risk assessment. In the ecological area, these include lethal dose (LD50), effect concentration (EC5/ECx), no (adverse) effect concentration/dose (NOEC/NOAEC/NOAED), no (adverse) effect level (NEL/NOAEL), hazard concentration (HC5/HCx) derived from a Species Sensitivity Distributions (SSD) for the ecosystem (EFSA Scientific Committee,2018). Citation: DOI 10.5281/zenodo.4740174

Reference point information of this compound is not available!

Reference Value

Reference Value : The estimated maximum dose (on a body mass basis) or the concentration of an agent to which an individual may be exposed over a specified period without appreciable risk. Reference values are established by applying an uncertainty factor to the reference point. Examples of reference values in human health include acceptable daily intake (ADI) for food and feed additives, and pesticides, tolerable upper intake levels (UL) for vitamins and minerals, and tolerable daily intake (TDI) for contaminants and food contact materials. For acute effects and operators, the acute reference dose (ARfD) and the acceptable operator exposure level (AOEL). In animal health and the ecological area, these include safe feed concentrations and the Predicted no effect concentration (PNEC) respectively (EFSA Scientific Committee, 2018). Citation: DOI 10.5281/zenodo.4740174

OUTPUT ID	ASSESSMENT	QUALIFIER	VALUE	UNIT	POPULATION
2209	MSI/FC	=	1	mg/kg	Pigs
2209	MSI/FC	=	1	mg/kg	Poultry
2209	MSI/FC	=	1.5	mg/kg	Animal not used for food production - unspecified
2209	MSI/FC	=	1.5	mg/kg	Cattle
2209	MSI/FC	=	1.5	mg/kg	Salmons

Genotoxicity

Author	YEAR	OUTPUT ID	Genotoxicity
EFSA FEEDAP	2013	2209	No data

EFSA Outputs

Output ID	Title	DOI	Published
2209	Scientific Opinion on the safety and efficacy of straight-chain primary aliphatic alcohols/aldehydes/acids, acetals and esters with esters containing saturated alcohols and acetals containing saturated aldehydes (chemical group 1) when used as flavourings for all animal species	doi:10.2903/j.efsa.2013.3169	05Apr2013

Receptors

Receptor information of this compound is not available!

Consensus Spectra

Spectrum Type	Spectrum View	Description	Polarity
Experimental GCMS	view	GCMS	positive

Content

Compound Summary

methyl 3-methylbutanoate

Description

Methyl 3-methylbutanoate is a fatty acid ester.

Synonyms

Methyl isovalerate; Methyl 3-methylbutanoate; 556-24-1; Methyl isopentanoate; Methyl 3-methylbutyrate;

FlavorDB ID

2804

PUBCHEM ID

11160

Molecular Weight

116.16

Molecular Formula

C6H12O2

Openeye Can Smiles

CC(C)CC(=O)OC

IUPAC Inchikey

OQAGVSWESNCJJT-UHFFFAOYSA-N

Network

Shown in network

Similarity

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Content

Compound Summary

methyl 3-methylbutanoate

Description

Methyl 3-methylbutanoate is a fatty acid ester.

Synonyms

Methyl isovalerate; Methyl 3-methylbutanoate; 556-24-1; Methyl isopentanoate; Methyl 3-methylbutyrate;

FlavorDB ID

2804

PUBCHEM ID

11160

Molecular Weight

116.16

Molecular Formula

C6H12O2

Openeye Can Smiles

CC(C)CC(=O)OC

IUPAC Inchikey

OQAGVSWESNCJJT-UHFFFAOYSA-N

Network

Shown in network

Similarity

Show/Hide similarity panel

Reference Details

Reference Details

OpenFoodTox: component Methyl isovalerate

GC-MS Spectrum