(2S)-2-Hydroxy-2-methyl-3-oxobutanoic Acid Phenylmethyl Ester - CAS 442159-35-5

Catalog:	BB064079
Product Name:	(2S)-2-Hydroxy-2-methyl-3-oxobutanoic Acid Phenylmethyl Ester
CAS:	442159-35-5
Synonyms:	benzyl 2-hydroxy-2-methyl-3-oxobutanoate; (2S)-2-Hydroxy-2-methyl-3-oxobutanoic Acid Phenylmethyl Ester

Technical Data

IUPAC Name:	benzyl 2-hydroxy-2-methyl-3-oxobutanoate
Description:	(2S)-2-Hydroxy-2-methyl-3-oxobutanoic Acid Phenylmethyl Ester is an intermediate in the synthesis of (S)-α-Acetolactic Acid (A163805), one of the enantiomers of acetolactate, which is the substrate of Acetolactate decarboxylase, which catalyzes the conversion of both enantiomers of acetolactate to the (R)-enantiomer of acetoin.
Molecular Weight:	222.24
Molecular Formula:	C12H14O4
Canonical SMILES:	CC(=O)C(C)(C(=O)OCC1=CC=CC=C1)O
InChI:	InChI=1S/C12H14O4/c1-9(13)12(2,15)11(14)16-8-10-6-4-3-5-7-10/h3-7,15H,8H2,1-2H3
InChI Key:	IUXHEAIAURXUEU-UHFFFAOYSA-N
Solubility:	Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
Appearance:	Clear Colourless Oil
Storage:	Refrigerator
References:	Smith, A. M., et al. J. Org. Chem., 75, 3085 (2010).

Complexity:	268
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	222.08920892
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	222.08920892
Rotatable Bond Count:	5
Topological Polar Surface Area:	63.6Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1