3-Methyl-2-oxobutanoic acid - ≥95% , CAS No.759-05-7

CAS: 759-05-7 Cat. No.: M194936 Molecular Weight: 116.12 EC Number: 212-065-4

GRADE & PURITY ≥95%

Synonyms

2-ketovaline | Butanoic acid, 3-methyl-2-oxo- | s6148 | Isopropylglyoxylic acid | alpha-Oxoisovaleric acid | .ALPHA.-KETOISOVALERIC ACID | .ALPHA.-KETO-ISOVALERIC ACID | 3-methyl-2-oxo butanoic acid | Dimethylpyruvate | alpha-oxo-beta-methylbutyricacid |

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Application

2-Oxo-3-methylbutanoic acid  is a useful research chemical.

Specifications

Synonyms

2-ketovaline | Butanoic acid, 3-methyl-2-oxo- | s6148 | Isopropylglyoxylic acid | alpha-Oxoisovaleric acid | .ALPHA.-KETOISOVALERIC ACID | .ALPHA.-KETO-ISOVALERIC ACID | 3-methyl-2-oxo butanoic acid | Dimethylpyruvate | alpha-oxo-beta-methylbutyricacid |

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504750343
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504750343
• Canonical Smiles: CC(C)C(=O)C(=O)O
• IUPAC Name: 3-methyl-2-oxobutanoic acid
• InChIKey: QHKABHOOEWYVLI-UHFFFAOYSA-N
• INCHI: 1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
• Isomeric SMILES: CC(C)C(=O)C(=O)O
• Molecular Weight: 116.12
• Reaxy-Rn: 1744951
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1744951&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Keto acids and derivatives
      • Subclass Short-chain keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Keto acids and derivatives
• Subclass: Short-chain keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Short-chain keto acids and derivatives
• Alternative Parents: Methyl-branched fatty acids Alpha-keto acids and derivatives Alpha-hydroxy ketones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Branched fatty acid - Methyl-branched fatty acid - Short-chain keto acid - Alpha-keto acid - Fatty acyl - Alpha-hydroxy ketone - Ketone - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organic oxide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms.
• External Descriptors: Branched fatty acids

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

SLC16A1 Tchem Monocarboxylate transporter 1 (146 Activities)

Discover Target: SLC16A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLC16A3 Tchem Monocarboxylate transporter 4 (196 Activities)

Discover Target: SLC16A3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Catharanthus roseus (29 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Molecular Weight: 116.110 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 116.047 Da
• Monoisotopic Mass: 116.047 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 115.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Kehao Yuan, Zongchao Huo, Ya`ning Zhang, Zuran Guo, Yucan Chang, Yunming Jin, Lining Gao, Tong Zhang, Yanwei Li, Qinyuan Ma, Xiuzhen Gao.  (2024)  Enhancing the amination activity of meso-diaminopimelate dehydrogenase from Symbiobacterium thermophilum by modifying the crucial residue His154 for deamination.  JOURNAL OF BIOTECHNOLOGY,      [PMID:39032700] [10.1016/j.jbiotec.2024.07.015]

2. Jie Ni, Jie Wei, Yeqi Yu, Ming-Hui Fan, Wanting Liu, Kwun Nam Hui, Yan Yan, Yan Liu, Yanqiang Huang, Jie Zeng.  (2025)  Revealing the Role of Interfacial Water in pH-Dependent Hydroxylamine Electrosynthesis over Bi-Based Catalysts.  ACS Catalysis,      [PMID:] [10.1021/acscatal.5c04422]