Articles:
4-methyl-2-oxopentanoic acid
Notes:
Found in bananas, asparagus, cheese, wine and cocoa. Constit. of Trigonella caerulea (sweet trefoil). Flavouring ingredient
Ketoleucine is a metabolite that accumulates in Maple Syrup Urine Disease (MSUD) and shown to compromise brain energy metabolism by blocking the respiratory chain; this is of relevance to the understanding of the pathophysiology of the neurological dysfunction of MSUD patients. (PMID 14636955)
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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): 816-66-0 4-Methyl-2-oxovaleric Acid
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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): 13-61090 4-METHYL-2-OXOPENTANOIC ACID
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TCI AMERICA Moving Your Chemistry Forward We continuously strive to advance our technology. With East & West Coast distribution centers, count on TCI to deliver products quickly and reliably. Over 30,000 Reagents available today in benchtop to bulk quantities. We also offer custom synthesis solutions. Sign up for a TCI account today for fast and free shipping! Tokyo Chemical Industry Co., Ltd. (TCI) is a leading worldwide manufacturer of specialty organic chemicals founded in 1946. TCI provides organic laboratory chemicals as well as pharmaceutical, cosmetic and functional materials. More than 70 years of synthesis experience and multi-purpose plants enable TCI to offer more than 30,000 products as well as custom synthesis. US Email: Sales Email: Technical Support Voice: 1-800-423-8616 Fax: 1- 888-520-1075 Facebook Twitter Instagram Linkedin Product(s): K0025 4-Methyl-2-oxovaleric Acid >95.0%(GC)(T)
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| CAS Number: | 816-66-0 |  3D/inchi
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| ECHA EINECS - REACH Pre-Reg: | 212-435-5 | |
| FDA UNII: | 4GUJ8AH400 | |
| Nikkaji Web: | J39.557I | |
| Beilstein Number: | 1701823 | |
| MDL: | MFCD00066204 | |
| CoE Number: | 2263 | |
| XlogP3-AA: | 0.90 (est) | |
| Molecular Weight: | 130.14330000 | |
| Formula: | C6 H10 O3 | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
| EFSA/JECFA Comments: | JECFA evaluated 4-Methyl-2-oxopentanoic acid and its sodium salt (CASrn 816-66-0 and 4502-00-5). | |
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: | 633 4-methyl-2-oxopentanoic acid |
| DG SANTE Food Flavourings: | 08.052 4-methyl-2-oxovaleric acid |
| FEMA Number: | 3871 4-methyl-2-oxopentanoic acid |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 816-66-0 ; 4-METHYL-2-OXOPENTANOIC ACID |
Physical Properties:
| Appearance: | pale yellow green clear liquid (est) |
| Assay: | 98.00 to 100.00 % |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 1.05300 to 1.05800 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 8.762 to 8.804 |
| Refractive Index: | 1.43200 to 1.44200 @ 20.00 °C. |
| Melting Point: | 8.00 to 10.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 251.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 82.00 to 83.00 °C. @ 11.00 mm Hg |
| Vapor Pressure: | 0.239000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 182.00 °F. TCC ( 83.33 °C. ) |
| logP (o/w): | 0.133 (est) |
| Shelf Life: | 12.00 month(s) or longer if stored properly. |
| Storage: | refrigerate in tightly sealed containers. |
| Soluble in: | |
| water, 1.676e+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. |
| 4-Methyl-2-oxovaleric Acid |
| Parchem |
| 4-methyl-2-oxovaleric acid |
| Penta International |
| 4-METHYL-2-OXOPENTANOIC ACID |
| Santa Cruz Biotechnology |
| For experimental / research use only. |
| 4-Methyl-2-oxovaleric Acid ≥98% |
| Sigma-Aldrich: Aldrich |
| For experimental / research use only. |
| 4-Methyl-2-oxovaleric acid purum, ≥98.0% (T) |
| TCI AMERICA |
| For experimental / research use only. |
| 4-Methyl-2-oxovaleric Acid >95.0%(GC)(T) |
Safety Information:
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| C - Corrosive. | |
|
R 34 - Causes burns. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36/37/39 - Wear suitable clothing, gloves and eye/face protection. S 45 - In case of accident or if you feel unwell seek medical advice immediately. | |
| 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 4-methyl-2-oxovaleric acid usage levels up to: | |||
| not for fragrance use. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | ND (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): | 0.05000 | 5.00000 | |
| beverages(alcoholic): | 1.00000 | 5.00000 | |
| breakfast cereal: | - | - | |
| cheese: | 1.00000 | 10.00000 | |
| chewing gum: | 0.50000 | 5.00000 | |
| condiments / relishes: | 1.00000 | 5.00000 | |
| confectionery froastings: | 1.00000 | 5.00000 | |
| egg products: | - | - | |
| fats / oils: | 0.50000 | 5.00000 | |
| fish products: | - | - | |
| frozen dairy: | 0.50000 | 10.00000 | |
| fruit ices: | 1.00000 | 5.00000 | |
| gelatins / puddings: | 0.50000 | 5.00000 | |
| granulated sugar: | - | - | |
| gravies: | 1.00000 | 5.00000 | |
| hard candy: | 0.10000 | 5.00000 | |
| imitation dairy: | 0.50000 | 5.00000 | |
| instant coffee / tea: | 0.10000 | 1.00000 | |
| jams / jellies: | 1.00000 | 5.00000 | |
| meat products: | - | - | |
| milk products: | 1.00000 | 10.00000 | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | 0.10000 | 1.00000 | |
| processed vegetables: | 0.10000 | 1.00000 | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | 50.00000 | 100.00000 | |
| snack foods: | - | - | |
| soft candy: | 0.30000 | 3.00000 | |
| soups: | 1.00000 | 10.00000 | |
| sugar substitutes: | 0.50000 | 5.00000 | |
| sweet sauces: | 1.00000 | 10.00000 | |
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): | 816-66-0 |
| EPA ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| Laboratory Chemical Safety Summary : | 70 |
| National Institute of Allergy and Infectious Diseases: | Data |
| WISER: | UN 3265 |
| WGK Germany: | 3 |
| 4-methyl-2-oxopentanoic acid | |
| Chemidplus: | 0000816660 |
References:
| 4-methyl-2-oxopentanoic acid | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 816-66-0 |
| Pubchem (cid): | 70 |
| Pubchem (sid): | 134977374 |
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): | C00233 |
| HMDB (The Human Metabolome Database): | HMDB00695 |
| FooDB: | FDB012607 |
| YMDB (Yeast Metabolome Database): | YMDB00388 |
| Export Tariff Code: | 2918.30.9000 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Wikipedia: | View |
| FAO: | 4-Methyl-2-oxopentanoic acid |
Potential Blenders and core components note
| None Found | ||
Potential Uses:
| None Found |
Occurrence (nature, food, other): note
| asparagus Search Trop Picture | |
| banana fruit Search Trop Picture | |
| cheese Search PMC Picture | |
| cocoa Search Trop Picture | |
| trigonella caerulea Search Trop Picture | |
| wine Search Picture |
Synonyms:
| a-ketoiso | caproic acid |
| alpha-ketoiso | caproic acid |
| 2-keto-4- | methyl pentanoic acid |
| 4- | methyl-2-oxo-pentanoic acid |
| 4- | methyl-2-oxo-valeric acid |
| 4- | methyl-2-oxopentanoic acid |
| 4- | methyl-2-oxovalericacid |
| 2-oxo-4- | methylpentanoic acid |
| 2-keto-4- | methylvaleric acid |
| 2-oxo-4- | methylvaleric acid |
| pentanoic acid, 4-methyl-2-oxo- | |
| iso | propylpyruvic acid |