4-Methyl-2-oxovaleric Acid Sodium Salt Monohydrate - CAS 313222-86-5

Catalog:	BB059508
Product Name:	4-Methyl-2-oxovaleric Acid Sodium Salt Monohydrate
CAS:	313222-86-5
Synonyms:	2-Ketoisocaproic Acid Sodium Salt Monohydrate; 2-Oxo-4-methylpentanoic Acid Sodium Salt Monohydrate; 4-Methyl-2-oxopentanoic Acid Sodium Salt Monohydrate; Sodium 2-Ketoisocaproate Monohydrate; Sodium 4-methyl-2-oxopentanoate Monohydrate; Sodium 4-methyl-2-oxovalerate Monohydrate; Sodium α-Keto-isocaproate Monohydrate; Sodium α-Ketoisocaproate Monohydrate; Sodium α-oxoisocaproate Monohydrate

Technical Data

IUPAC Name:	sodium4-methyl-2-oxopentanoatehydrate
Description:	4-Methyl-2-oxovaleric Acid Sodium Salt Monohydrate is an α-ketomonocarboxylic acid that triggers insulin release by acting upon receptor sites which differ from those occupied by amino acids. 4-Methyl-2-oxovaleric Acid is an intermediate in the metabolism of Leucine.
Molecular Weight:	152.12 + 18.02
Molecular Formula:	C6H9NaO3·H2O
Canonical SMILES:	CC(C)CC(=O)C(=O)[O-].O.[Na+]
InChI:	InChI=1S/C6H10O3.Na.H2O/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)1H2/q+1/p-1
InChI Key:	FUDIEMDWYRETTC-UHFFFAOYSA-M
Melting Point:	206-208°C
Solubility:	Water (Slightly)
Appearance:	White to Off-White Solid
Storage:	Hygroscopic, Refrigerator, under inert atmosphere
References:	Panten, U. et al. Naun.-Schmied. Arch. Pharmacol., 291, 405 (1975); Vague, P. et al. Diab. Metab., 1, 185 (1975); Francois, G. et al. Lancet, 1, 858 (1984).

Complexity:	131
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	3
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	170.05550311
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	170.05550311
Rotatable Bond Count:	3
Topological Polar Surface Area:	58.2Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0