Dimethyl (S)-(-)-Malate - CAS 617-55-0

Catalog:	BB031246
Product Name:	Dimethyl (S)-(-)-Malate
CAS:	617-55-0
Synonyms:	(2S)-2-hydroxybutanedioic acid dimethyl ester; dimethyl (2S)-2-hydroxybutanedioate

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Computed Properties

IUPAC Name:	dimethyl (2S)-2-hydroxybutanedioate
Description:	Dimethyl (S)-(-)-Malate (CAS# 617-55-0) is a compound useful in organic synthesis.
Molecular Weight:	162.14
Molecular Formula:	C6H10O5
Canonical SMILES:	COC(=O)CC(C(=O)OC)O
InChI:	InChI=1S/C6H10O5/c1-10-5(8)3-4(7)6(9)11-2/h4,7H,3H2,1-2H3/t4-/m0/s1
InChI Key:	YSEKNCXYRGKTBJ-BYPYZUCNSA-N
Boiling Point:	249.6 °C at 760 mmHg
Density:	1.224 g/cm³
MDL:	MFCD00066215
LogP:	-0.91660

Publication Number	Title	Priority Date
CN-113480497-A	Synthesis method of empagliflozin key intermediate	20210727
CN-112941114-A	Method for synthesizing (S) -1,2, 4-butanetriol by enzyme method	20210421
AU-2021103279-A4	A process for isolation and yield increase of flavonoid compound/quercetin from plant houttuynia cordata thunb by uv-b exposure	20210416
CN-112642441-A	Catalyst for preparing 1,2, 4-butanetriol through catalytic hydrogenation and preparation method and application thereof	20201210
CN-112337447-A	Macroporous resin adsorbent for separating 1,2, 4-butanetriol in fermentation liquor, preparation method and separation method	20201021

PMID	Publication Date	Title	Journal
14565416	20030501	Alpha-cycloPNA: 1-aminocylopentane-1-carboxylic acid-derived peptide nucleic acid	Nucleosides, nucleotides & nucleic acids
12625743	20030301	Synthesis and characterization of poly(butylene succinate-co-butylene malate): a new biodegradable copolyester bearing hydroxyl pendant groups	Biomacromolecules
11942683	20020201	A new approach for asymmetric synthesis of (R)-3-methylpyrrolidine alkaloids from (S)-malic acid	Natural product letters

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GHS Hazard Statement:	H226: Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P272, P280, P302+P352, P303+P361+P353, P305+P351+P338, P310, P321, P333+P313, P363, P370+P378, P403+P235, and P501
Signal Word:	Danger

Complexity:	153
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	162.05282342
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	162.05282342
Rotatable Bond Count:	5
Topological Polar Surface Area:	72.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.7