Welcome to FlavorDB

Content

Generals
Classification
Quality
Toxicity & Safety
Receptors

Compound Summary

General Compound Information

2-methylpropanoic acid

Click to view/hide 3D structure

Description

Isobutyric acid is a branched fatty acid comprising propanoic acid carrying a methyl branch at C-2. It has a role as a volatile oil component, a plant metabolite and a Daphnia magna metabolite. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a fatty acid 4:0. It is a conjugate acid of an isobutyrate.

Synonyms

ISOBUTYRIC ACID; 2-Methylpropanoic acid; 79-31-2; Isobutanoic acid; 2-Methylpropionic acid;

Dimethylacetic acid;Isopropylformic acid;Iso-butyric acid;Propanoic acid, 2-methyl-;Isobutyrate;Cenex RP b2;alpha-Methylpropanoic acid;alpha-Methylpropionic acid;Acetic acid, dimethyl-;Isobutanoate;Propionic acid, 2-methyl-;2-METHYL-PROPIONIC ACID;Isobutyric acid (natural);Tenox IBP-2;2-Methylpropanoate;Kyselina isomaselna;Kyselina isomaselna [Czech];iso-C3H7COOH;FEMA No. 2222;Isobuttersaeure;i-Butyric acid;Methylpropanoic acid, 2-;Tenox IBP-2 Grain Pr.;.alpha.-Methylpropanoic acid;methylpropanoic acid;NSC 62780;alpha-isobutyric acid;2-methyl-propanoic acid;2,2-dimethylacetic acid;.alpha.-Methylpropionic acid;Dimethylacetate;DTXSID4021636;CHEBI:16135;8LL210O1U0;i-butyrate;NSC-62780;iso-Butyrate;Isobutyric acid [UN2529] [Flammable liquid];ALQ;Caswell No. 503AA;HSDB 5228;EINECS 201-195-7;MFCD00002658;UN2529;EPA Pesticide Chemical Code 101502;BRN 0635770;UNII-8LL210O1U0;AI3-24260;a-Methylpropanoate;a-Methylpropionate;1iup;methylpropionic acid;Isobutyric-d6 Acid;Nat.Isobutyric Acid;2-Methylpropionsaeure;alpha-Methylpropanoate;alpha-Methylpropionate;Tenox EBP 2;Tenox IBP 2;a-Methylpropanoic acid;a-Methylpropionic acid;Isobutyric acid, 99%;2-methyl propanoic acid;2-Propanecarboxylic acid;isopropyl carboxylic acid;ISOPROPYLFORMIC-ACID;bmse000439;EC 201-195-7;ISOBUTYRIC ACID [MI];4-02-00-00843 (Beilstein Handbook Reference);ISOBUTYRIC ACID [FCC];NATURAL ISOBUTYRIC ACID;WLN: QVY1&1;ISOBUTYRIC ACID [FHFI];ISOBUTYRIC ACID [INCI];CHEMBL108778;DTXCID601636;GTPL1060;2-Methyl Propionic Acic, Natural;ZINC901420;BCP34521;NSC62780;STR03465;Isobutyric acid, analytical standard;Tox21_201207;LMFA01020071;STL146521;2-METHYLPROPANOIC ACID [HSDB];AKOS000118733;Isobutyric acid, >=99%, FCC, FG;DB02531;UN 2529;CAS-79-31-2;NCGC00248957-01;NCGC00258759-01;FT-0625068;I0103;Isobutyric acid, puriss. p.a., >=99.5%;EN300-19272;Isobutyric acid, natural, >=99%, FCC, FG;C02632;Q415062;F2191-0099;Z104473380;Isobutyric acid, certified reference material, TraceCERT(R);2-Methyl-d3-propionic-3,3,3-d3 acid;[2H6]-2-Methylpropionic acid;

FlavorDB ID

2780

PUBCHEM ID

Molecular Weight

88.11 Molecular Formula

C4H8O2

Openeye Can Smiles

CC(C)C(=O)O

IUPAC Inchikey

KQNPFQTWMSNSAP-UHFFFAOYSA-N

Network

Similarity

CATEGORY	QUALITY	THRESHOLD	OCCURENCE	REFERENCE
smell	sweaty, cheese-like	1.900e+2 µg/kg	pretzel	details

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

Food Additive Safety (OFAS)
ISOBUTYRIC ACID is used for 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: 2-Methylpropionic acid

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
615	MSI/FC	=	8	mg/kg	Chicken for egg production
615	MSI/FC	=	8	mg/kg	Chicken for meat production
615	MSI/FC	=	10	mg/kg	Pigs - less than 1 year old
615	MSI/FC	=	15	mg/kg	Turkeys for meat production
615	MSI/FC	=	16	mg/kg	Cattle for milk production
615	MSI/FC	=	17	mg/kg	Pigs for meat production
615	MSI/FC	=	17	mg/kg	Pigs for reproduction
615	MSI/FC	=	25	mg/kg	Cats as pet
615	MSI/FC	=	25	mg/kg	Cattle for meat production
615	MSI/FC	=	25	mg/kg	Cattle for meat production - less than 1 year old
615	MSI/FC	=	25	mg/kg	Salmons
615	MSI/FC	=	30	mg/kg	Dogs as pet
615	critical study not identified		0		Consumers
615	critical study not identified		0		Workers

Genotoxicity

Author	YEAR	OUTPUT ID	Genotoxicity
EFSA FEEDAP	2012	615	No data

EFSA Outputs

Output ID	Title	DOI	Published
615	Scientific Opinion on the safety and efficacy of branched-chain primary aliphatic alcohols/aldehydes/acids, acetals and esters with esters containing branched-chain alcohols and acetals containing branched-chain aldehydes (chemical group 2) when used as flavourings for all animal species	doi:10.2903/j.efsa.2012.2927	26Oct2012

Receptors

Receptor	REFERENCE	EC50 [µM]	Effective Concentration [µM]
OR52D1	details	Activated

Consensus Spectra

Spectrum Type	Spectrum View	Description	Polarity
Experimental GCMS	view	GCMS	positive
Experimental LCMS	view	LCMS_Positive	positive
Experimental LCMS	view	LCMS_Negative	negative

Content

Compound Summary

2-methylpropanoic acid

Description

Synonyms

ISOBUTYRIC ACID; 2-Methylpropanoic acid; 79-31-2; Isobutanoic acid; 2-Methylpropionic acid;

FlavorDB ID

2780

PUBCHEM ID

6590

Molecular Weight

88.11

Molecular Formula

C4H8O2

Openeye Can Smiles

CC(C)C(=O)O

IUPAC Inchikey

KQNPFQTWMSNSAP-UHFFFAOYSA-N

Network

Shown in network

Similarity

Show/Hide similarity panel

Content

Compound Summary

2-methylpropanoic acid

Description

Synonyms

ISOBUTYRIC ACID; 2-Methylpropanoic acid; 79-31-2; Isobutanoic acid; 2-Methylpropionic acid;

FlavorDB ID

2780

PUBCHEM ID

6590

Molecular Weight

88.11

Molecular Formula

C4H8O2

Openeye Can Smiles

CC(C)C(=O)O

IUPAC Inchikey

KQNPFQTWMSNSAP-UHFFFAOYSA-N

Network

Shown in network

Similarity

Show/Hide similarity panel

Reference Details

OpenFoodTox: component 2-Methylpropionic acid

Reference Details

GC-MS Spectrum

GC-MS Spectrum

GC-MS Spectrum