Methyl (S)-(+)-3-Hydroxybutyrate - CAS 53562-86-0

Catalog:	BB028269
Product Name:	Methyl (S)-(+)-3-Hydroxybutyrate
CAS:	53562-86-0
Synonyms:	(3S)-3-hydroxybutanoic acid methyl ester; methyl (3S)-3-hydroxybutanoate

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Computed Properties

IUPAC Name:	methyl (3S)-3-hydroxybutanoate
Description:	Methyl (S)-(+)-3-Hydroxybutyrate (CAS# 53562-86-0) is a useful research chemical.
Molecular Weight:	118.13
Molecular Formula:	C5H10O3
Canonical SMILES:	CC(CC(=O)OC)O
InChI:	InChI=1S/C5H10O3/c1-4(6)3-5(7)8-2/h4,6H,3H2,1-2H3/t4-/m0/s1
InChI Key:	LDLDJEAVRNAEBW-BYPYZUCNSA-N
Boiling Point:	63 °C (10 mmHg)
Density:	1.055 g/cm³
MDL:	MFCD00064461
LogP:	-0.06970

Publication Number	Title	Priority Date
CN-112198256-A	Method for rapidly detecting chestnut smell and application thereof	20200930
WO-2020119740-A1	Engineered ketoreductase polypeptides and uses thereof	20181215
CN-111321129-A	Engineered ketoreductase polypeptides and uses thereof	20181215
EP-3894548-A1	Engineered ketoreductase polypeptides and uses thereof	20181215
WO-2020113209-A1	Pantetheine derivatives and uses thereof	20181130

PMID	Publication Date	Title	Journal
12889913	20030807	New strategy for the total synthesis of macrosphelides a and B based on ring-closing metathesis	Organic letters

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	79.7
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	118.062994177
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	118.062994177
Rotatable Bond Count:	3
Topological Polar Surface Area:	46.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.2