(S)-(-)-Dimethyl malate

C₆H₁₀O₅CAS 617-55-0162.14 g/mol

Open in Covalent MOL file

Alcohol Ester

Properties

Molecular formula: C₆H₁₀O₅
Molar mass: 162.14 g/mol
Exact mass: 162.0528 Da
Density: 1.0079 g/mL (at 25 °C)
logP: -0.92Crippen estimate
Polar surface area: 72.8 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 3
Stereocentres: Sin SMILES atom order

Hazards

Danger

H226 Flammable liquid and vaporFlammable liquids
H317 May cause an allergic skin reactionSensitization, Skin
H318 Causes serious eye damageSerious eye damage/eye irritation

Harmonised EU classification (CLP Annex VI, index 607-643-00-1), via PubChem.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264+P265, P272, P280, P302+P352, P303+P361+P353, P305+P354+P338, P317, P321, P333+P317, P362+P364, P370+P378, P403+P235, P501

Identifiers

CAS number

617-55-0

SMILES

COC(=O)C[C@H](O)C(=O)OC

InChIKey

YSEKNCXYRGKTBJ-BYPYZUCNSA-N

InChI

InChI=1S/C6H10O5/c1-10-5(8)3-4(7)6(9)11-2/h4,7H,3H2,1-2H3/t4-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

15 names · show all

Butanedioic acid, 2-hydroxy-, 1,4-dimethyl ester, (2S)-
Malic acid, dimethyl ester, L-
Butanedioic acid, hydroxy-, dimethyl ester, (S)-
Butanedioic acid, hydroxy-, dimethyl ester, (2S)-
Dimethyl (S)-malate
(S)-Malic acid dimethyl ester
(-)-Dimethyl malate
Dimethyl L-malate
L-Malic acid dimethyl ester
Dimethyl (S)-2-hydroxybutanedioate
Dimethyl (S)-(-)-2-hydroxysuccinate
(2S)-Hydroxysuccinic acid dimethyl ester
Dimethyl (2S)-2-hydroxysuccinate
(S)-Dimethyl 2-hydroxysuccinate
1,4-Dimethyl (2S)-2-hydroxybutanedioate

Work with (S)-(-)-Dimethyl malate

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.

D-(+)-Malic acid dimethyl ester70681-41-3Enantiomer 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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