2-Ketobutyric acid - CAS 600-18-0

Catalog:	BB030581
Product Name:	2-Ketobutyric acid
CAS:	600-18-0
Synonyms:	2-oxobutanoic acid

Technical Data

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Computed Properties

IUPAC Name:	2-oxobutanoic acid
Description:	2-Ketobutyric acid (CAS# 600-18-0) is suitable for lactate dehydrogenase (LDH) related research.
Molecular Weight:	102.09
Molecular Formula:	C4H6O3
Canonical SMILES:	CCC(=O)C(=O)O
InChI:	InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
InChI Key:	TYEYBOSBBBHJIV-UHFFFAOYSA-N
Boiling Point:	84 °C (20 mmHg)
Melting Point:	30-34 °C
Density:	1.2 g/cm³ (17 °C)
Solubility:	119 mg/mL
Appearance:	Colourless to almost colourless crystals
Storage:	-20 °C
MDL:	MFCD00004164
LogP:	0.05010

Publication Number	Title	Priority Date
CN-113197884-A	Application of alpha-ketobutyric acid in preparation of medicine for preventing and/or treating non-alcoholic fatty liver disease	20210624
CN-113287621-A	Application of imidazole derivative A in preparation of pesticide bactericide for preventing and treating banana fusarium wilt	20210507
CN-113088983-A	Environment-friendly neutral oil-removing rust-removing passivation cleaning agent	20210506
CN-113174378-A	Glutamic dehydrogenase mutant, encoding gene thereof, genetically engineered bacterium and application of genetically engineered bacterium in preparation of L-2-aminobutyric acid	20210329
CN-112813043-A	L-lactate dehydrogenase mutant with improved enzyme activity and stability and application thereof	20210223

PMID	Publication Date	Title	Journal
32537472	20200101	Quercetin Suppresses AOM/DSS-Induced Colon Carcinogenesis through Its Anti-Inflammation Effects in Mice	Journal of immunology research
25242482	20141001	Synthetic fermentation of bioactive non-ribosomal peptides without organisms, enzymes or reagents	Nature chemistry
22855027	20121101	Exploration of the active site of Escherichia coli cystathionine γ-synthase	Protein science : a publication of the Protein Society
22908224	20121019	Crystal structure of reaction intermediates in pyruvate class II aldolase: substrate cleavage, enolate stabilization, and substrate specificity	The Journal of biological chemistry
23000746	20121001	Microbial Community-Level Physiological Profiles (CLPP) and herbicide mineralization potential in groundwater affected by agricultural land use	Journal of contaminant hydrology

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GHS Hazard Statement:	H315 (97.69%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	95.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	102.031694049
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	102.031694049
Rotatable Bond Count:	2
Topological Polar Surface Area:	54.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.1