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3-methyl-2-oxobutanoic acid
Notes:
Flavouring ingredient for use in butter-type flavours. Found in banana, bread, cheeses, asparagus, beer and cocoa
Alpha-ketoisovaleric acid is a branched chain organic acid which is a precursor to leucine and valine synthesis. It is also a degradation product from valine. The enzyme dihydroxy-acid dehydratase catalyzes the fourth step in the biosynthesis of isoleucine and valine, through the dehydration of 2, 3-dihydroxy-isovaleic acid into alpha-ketoisovaleric acid.
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BOC Sciences Best of Chemicals Supplier Quality supplier of research chemicals and biochemicals including inhibitors, building blocks, GMP Products, impurities and metabolites, APIs for Veterinary, Natural Compounds, ADCs, Stem Cell Molecule and chiral compounds. BOC Sciences provides a wide range of services to support the pharmaceutical industry through all stages of drug discovery including Custom Synthesis of those chemicals that are not in stock, Isotope Labeling Service, Chiral Synthesis and Resolution, Bioconjugation, PEGylation services, analytical services. BOC Sciences is a brand of BOCSCI Inc. We leverage our wide spectrum of business in the fields of development, manufacturing, marketing, and distribution to help you make best-informed decisions tailored to your evolving needs for premium chemicals. Our complete suite of CRO services spans the entire molecule development pipeline including contract research for target identification, building blocks, compound synthesis, biochemical and cellular analysis, preclinical animal tests, and clinical studies. Email: Marketing US Email: Marketing Email: Sales US Email: Sales Voice: 1-631-485-4226 Fax: 1-631-614-7828 US Voice: 1-631-485-4226 US Fax: 1-631-614-7828 Europe 44-203-286-1088 Facebook Twitter Linkedin Blog Get the App! Product(s): 759-05-7 3-Methyl-2-oxo-butanoic Acid
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Chemical sources Association Inc Exchange of knowledge Need This Item for Flavor? You can contact the Chemical Sources Association. Events Links Product(s):
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Penta International Corporation Chemistry innovation At Penta, our products and services help businesses do business better. For over 30 years, Penta Manufacturing Company has played a growing role in worldwide chemistry innovations and applications. As an industry leader, Penta continues to pioneer chemistry-based solutions for practically every area of commerce. Our products and expertise have helped fuel technical advances in dozens of commercial applications including flavoring, coloring, fragrances and chemical processes. US Email: Technical Services US Email: Sales US Voice: (973) 740-2300 US Fax: (973) 740-1839 Product(s): 13-60900 3-METHYL-2-OXOBUTANOIC ACID
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| CAS Number: | 759-05-7 |  3D/inchi
|
| ECHA EINECS - REACH Pre-Reg: | 212-065-4 | |
| FDA UNII: | 34P71D50E0 | |
| Nikkaji Web: | J39.558G | |
| Beilstein Number: | 1744951 | |
| MDL: | MFCD00040427 | |
| CoE Number: | 2262 | |
| XlogP3-AA: | 0.70 (est) | |
| Molecular Weight: | 116.11636000 | |
| Formula: | C5 H8 O3 | |
| BioActivity Summary: | listing | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
| EFSA/JECFA Comments: | JECFA evaluated 3-methyl-2-oxobutanoic acid (the acid and sodium salt) (CASrn as in Register). CASrn in Register refers to the acid. | |
Category: flavoring agents
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
| Google Scholar: | Search |
| Google Books: | Search |
| Google Scholar: with word "volatile" | Search |
| Google Scholar: with word "flavor" | Search |
| Google Scholar: with word "odor" | Search |
| Perfumer and Flavorist: | Search |
| Google Patents: | Search |
| US Patents: | Search |
| EU Patents: | Search |
| Pubchem Patents: | Search |
| PubMed: | Search |
| NCBI: | Search |
| JECFA Food Flavoring: | 631 3-methyl-2-oxobutanoic acid |
| DG SANTE Food Flavourings: | 08.051 3-methyl-2-oxobutyric acid |
| FEMA Number: | 3869 3-methyl-2-oxobutanoic acid |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 759-05-7 ; 3-METHYL-2-OXOBUTANOIC ACID |
Physical Properties:
| Appearance: | pale yellow clear liquid (est) |
| Assay: | 97.00 to 100.00 % |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 1.11500 to 1.12000 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 9.278 to 9.320 |
| Refractive Index: | 1.43600 to 1.44600 @ 20.00 °C. |
| Melting Point: | 31.00 to 32.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 170.00 to 171.00 °C. @ 760.00 mm Hg |
| Vapor Pressure: | 0.732000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 159.00 °F. TCC ( 70.56 °C. ) |
| logP (o/w): | -0.377 (est) |
| Soluble in: | |
| water, 4.968e+005 mg/L @ 25 °C (est) | |
Organoleptic Properties:
| Odor Description: | fruity |
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| None found |
Suppliers:
| BOC Sciences |
| For experimental / research use only. |
| 3-Methyl-2-oxo-butanoic Acid |
| Matrix Scientific |
| For experimental / research use only. |
| 3-Methyl-2-oxobutanoic acid, 93% |
| Parchem |
| dimethyl pyruvic acid |
| Penta International |
| 3-METHYL-2-OXOBUTANOIC ACID |
| Chemical Sources Association |
| Need This Item for Flavor/Food?: You can contact the CSA |
Safety Information:
| Hazards identification | |
| Classification of the substance or mixture | |
| GHS Classification in accordance with 29 CFR 1910 (OSHA HCS) | |
| None found. | |
| GHS Label elements, including precautionary statements | |
| Pictogram | |
| Hazard statement(s) | |
| None found. | |
| Precautionary statement(s) | |
| None found. | |
| Oral/Parenteral Toxicity: | |
| Not determined | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in Use Information:
| Category: | flavoring agents | ||
| Recommendation for dimethyl pyruvic acid usage levels up to: | |||
| not for fragrance use. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.012 (μg/capita/day) | ||
| Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS). | |||
| The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library | |||
| publication number: 18 | |||
| Click here to view publication 18 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | - | |
| beverages(nonalcoholic): | 0.50000 | 10.00000 | |
| beverages(alcoholic): | 1.00000 | 10.00000 | |
| breakfast cereal: | - | - | |
| cheese: | 0.80000 | 10.00000 | |
| chewing gum: | 5.00000 | 10.00000 | |
| condiments / relishes: | 1.00000 | 5.00000 | |
| confectionery froastings: | 1.00000 | 10.00000 | |
| egg products: | - | - | |
| fats / oils: | 0.50000 | 5.00000 | |
| fish products: | - | - | |
| frozen dairy: | 1.20000 | 10.00000 | |
| fruit ices: | 0.50000 | 3.00000 | |
| gelatins / puddings: | 0.70000 | 5.00000 | |
| granulated sugar: | - | - | |
| gravies: | 1.00000 | 10.00000 | |
| hard candy: | 5.00000 | 10.00000 | |
| imitation dairy: | 2.00000 | 10.00000 | |
| instant coffee / tea: | 0.10000 | 1.00000 | |
| jams / jellies: | 1.00000 | 10.00000 | |
| meat products: | - | - | |
| milk products: | 0.50000 | 5.00000 | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | 0.10000 | 1.00000 | |
| processed vegetables: | 0.01000 | 1.00000 | |
| reconstituted vegetables: | 0.60000 | 10.00000 | |
| seasonings / flavors: | 50.00000 | 100.00000 | |
| snack foods: | - | - | |
| soft candy: | 0.50000 | 5.00000 | |
| soups: | 1.00000 | 10.00000 | |
| sugar substitutes: | 0.03000 | 5.00000 | |
| sweet sauces: | - | - | |
Safety References:
| European Food Safety Athority(EFSA): | Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies... |
| European Food Safety Authority (EFSA) reference(s): | |
| Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) on a request from the Commission related to - Flavouring Group Evaluation 10: Aliphatic primary and secondary saturated and unsaturated alcohols, aldehydes, acetals, carboxylic acids and esters containing an additional oxygenated functional group and lactones from chemical groups 9, 13 and 30 - (Commission Regulation (EC) No 1565/2000 of 18 July 2000) View page or View pdf | |
| Flavouring Group Evaluation 10, Revision 1 (FGE10 Rev1)[1] - Aliphatic primary and secondary saturated and unsaturated alcohols, aldehydes, acetals, carboxylic acids and esters containing an additional oxygenated functional group and lactones from chemical groups 9, 13 and 30 - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food (AFC) View page or View pdf | |
| Scientific Opinion on Flavouring Group Evaluation 10, Revision 2 (FGE.10Rev2): Aliphatic primary and secondary saturated and unsaturated alcohols, aldehydes, acetals, carboxylic acids and esters containing an additional oxygenated functional group and lactones from chemical groups 9, 13 and 30 View page or View pdf | |
| EPI System: | View |
| AIDS Citations: | Search |
| Cancer Citations: | Search |
| Toxicology Citations: | Search |
| EPA Substance Registry Services (TSCA): | 759-05-7 |
| EPA ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| Laboratory Chemical Safety Summary : | 49 |
| National Institute of Allergy and Infectious Diseases: | Data |
| 3-methyl-2-oxobutanoic acid | |
| Chemidplus: | 0000759057 |
References:
| 3-methyl-2-oxobutanoic acid | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 759-05-7 |
| Pubchem (cid): | 49 |
| Pubchem (sid): | 135021569 |
Other Information:
| (IUPAC): | Atomic Weights of the Elements 2011 (pdf) |
| Videos: | The Periodic Table of Videos |
| tgsc: | Atomic Weights use for this web site |
| (IUPAC): | Periodic Table of the Elements |
| FDA Substances Added to Food (formerly EAFUS): | View |
| CHEBI: | View |
| CHEMBL: | View |
| Golm Metabolome Database: | Search |
| Metabolomics Database: | Search |
| KEGG (GenomeNet): | C00141 |
| HMDB (The Human Metabolome Database): | HMDB00019 |
| FooDB: | FDB012250 |
| YMDB (Yeast Metabolome Database): | YMDB00365 |
| Export Tariff Code: | 2915.60.0000 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Wikipedia: | View |
| FAO: | 3-Methyl-2-oxobutanoic acid |
Potential Blenders and core components note
| None Found | ||
Potential Uses:
| None Found |
Occurrence (nature, food, other): note
| banana fruit Search Trop Picture | |
| beer Search PMC Picture | |
| bread Search PMC Picture | |
| cheese Search PMC Picture | |
| cocoa Search Trop Picture |
Synonyms:
| butanoic acid, 3-methyl-2-oxo- | |
| butyric acid, 3-methyl-2-oxo- | |
| 3- | methyl-2-oxo-butanoic acid |
| 3- | methyl-2-oxo-butyric acid |
| 3- | methyl-2-oxobutanoic acid |
| 3- | methyl-2-oxobutinoic acid |
| 3- | methyl-2-oxobutyric acid |
| 2-keto-3- | methylbutyric acid |
| 2-oxo-3- | methylbutyric acid |
| a-keto-b- | methylbutyric acid |
| a-oxo-b- | methylbutyric acid |
| methyloxobutanoic acid | |
| iso | propylglyoxylic acid |
| alpha-ketoiso | valerate |
| 2-ketoiso | valeric acid |
| 2-oxoiso | valeric acid |
| a-keto-iso | valeric acid |
| a-oxoiso | valeric acid |
| alpha-ketoiso | valeric acid |
| valine, 2-oxo- |