4-Methyl-2-oxovaleric acid - CAS 816-66-0

Catalog:	BB036693
Product Name:	4-Methyl-2-oxovaleric acid
CAS:	816-66-0
Synonyms:	4-methyl-2-oxopentanoic acid

Technical Data

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Computed Properties

IUPAC Name:	4-methyl-2-oxopentanoic acid
Description:	4-Methyl-2-oxovaleric acid (CAS# 816-66-0) is a useful research chemical.
Molecular Weight:	130.14
Molecular Formula:	C6H10O3
Canonical SMILES:	CC(C)CC(=O)C(=O)O
InChI:	InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
InChI Key:	BKAJNAXTPSGJCU-UHFFFAOYSA-N
Boiling Point:	82-83 °C (11 mmHg)
Melting Point:	8 - 10 °C
Density:	1.055 g/cm³
Appearance:	Liquid
MDL:	MFCD00066204
LogP:	0.68620

Publication Number	Title	Priority Date
CN-112831532-A	Method for enzymatic synthesis of D-leucine	20210329
US-11033516-B1	Combination therapies with disulfiram	20200918
US-11065214-B1	Combination therapies with disulfiram	20200918
CN-112006278-A	Speed and strength type sports nutritional food and preparation process thereof	20200909
CN-111849933-A	Leucine dehydrogenase mutant and construction method and application thereof	20200811

PMID	Publication Date	Title	Journal
29968805	20180703	Insights into myalgic encephalomyelitis/chronic fatigue syndrome phenotypes through comprehensive metabolomics	Scientific reports
29161229	20170927	Sex- and Dose-Specific Effects of Maternal Bisphenol A Exposure on Pancreatic Islets of First- and Second-Generation Adult Mice Offspring	Environmental health perspectives
28558019	20170101	Overexpression of the human DEK oncogene reprograms cellular metabolism and promotes glycolysis	PloS one
25242482	20141001	Synthetic fermentation of bioactive non-ribosomal peptides without organisms, enzymes or reagents	Nature chemistry
24125484	20140401	2-hydroxyisocaproic acid is fungicidal for Candida and Aspergillus species	Mycoses

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GHS Hazard Statement:	H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501
Signal Word:	Danger

Complexity:	126
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	130.062994177
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	130.062994177
Rotatable Bond Count:	3
Topological Polar Surface Area:	54.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.9