chempirical

D-(+)-Malic acid dimethyl ester

C6H10O5CAS 70681-41-3162.14 g/mol

Open in Covalent MOL file
OOOOOH
AlcoholEster

Properties

Molecular formula
C6H10O5
Molar mass
162.14 g/mol
Exact mass
162.0528 Da
logP
-0.92Crippen estimate
Polar surface area
72.8 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
3
Stereocentres
Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
70681-41-3
SMILES
COC(=O)C[C@H](C(=O)OC)O
InChIKey
YSEKNCXYRGKTBJ-SCSAIBSYSA-N
InChI
InChI=1S/C6H10O5/c1-10-5(8)3-4(7)6(9)11-2/h4,7H,3H2,1-2H3/t4-/m1/s1

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Names and synonyms

1 names
  • 1,4-Dimethyl (2R)-2-hydroxybutanedioate

Work with D-(+)-Malic acid dimethyl ester

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(S)-(-)-Dimethyl malate617-55-0Enantiomer Dimethyl malate38115-87-6Stereo not defined

Similar compounds

1,5-Dimethyl 3-hydroxypentanedioate7250-55-759 % similar Dimethyl (R)-(+)-methylsuccinate22644-27-558 % similar (S)-(-)-Methylsuccinic acid dimethyl ester63163-08-658 % similar Methyl (-)-3-hydroxybutyrate3976-69-055 % similar Methyl (+)-3-hydroxybutanoate53562-86-055 % similar 1,4-Dimethyl 2-acetylbutanedioate10420-33-453 % similar Diethyl L-malate691-84-953 % similar Dimethyl aspartate hydrochloride32213-95-951 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Diethyl pyrocarbonate1609-47-8 2-C-Methyl-D-ribono-1,4-lactone492-30-8 Levoglucosan498-07-7 1,3-Dimethyl 2-methoxypropanedioate5018-30-4 3-Hydroxy-3-methylglutaric acid503-49-1 Conduritol B epoxide6090-95-5 1,3,5-Benzenetriol, hydrate (1:2)6099-90-7

Elsewhere

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