Methyl 3-Hydroxypentanoate - CAS 56009-31-5

Catalog:	BB063700
Product Name:	Methyl 3-Hydroxypentanoate
CAS:	56009-31-5
Synonyms:	Methyl (±)-3-Hydroxypentanoate; Methyl (±)-3-Hydroxyvalerate; Methyl β-Hydroxyvalerate; 3- Hydroxy- pentanoic Acid Methyl Ester

Technical Data

IUPAC Name:	methyl 3-hydroxypentanoate
Description:	Methyl 3-Hydroxypentanoate is an intermediate in synthesizing rac-3-Hydroxypentanoic acid (H949470), one of the fifteen organic acids that are prominent in the urine of a patient undergoing methylmalonic acidosis. rac-3-Hydroxypentanoic acid is also a useful synthetic intermediate that is used in the fine chemical and pharmaceutical industries.
Molecular Weight:	132.16
Molecular Formula:	C6H12O3
Canonical SMILES:	CCC(CC(=O)OC)O
InChI:	InChI=1S/C6H12O3/c1-3-5(7)4-6(8)9-2/h5,7H,3-4H2,1-2H3
InChI Key:	XHFXKKFVUDJSPJ-UHFFFAOYSA-N
Solubility:	Dichloromethane, Ethyl Acetate, Methanol
Appearance:	Clear Colorless Oil
References:	Kuhara, T. & Matsumoto, I. Biomed. Mass Spec., 7, 424 (1980); Rinaldo, P., et al. Perspect. Inherit. Metabol. Dis., 7, 57 (1987); Tseng, H., et al. Microb. Cell Fact., no Vol. given, 96 (2010).

Complexity:	90.3
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	132.078644241
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	132.078644241
Rotatable Bond Count:	4
Topological Polar Surface Area:	46.5Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	0.3