CAS 1587-15-1 Dimethyl malate (HCID 12674)

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Basic information

CAS: 1587-15-1
Standard SMILES: COC(=O)CC(O)C(=O)OC
InChIKey: YSEKNCXYRGKTBJ-UHFFFAOYSA-N
Molecular formula: C6H10O5
Average molar mass: 162.14 g/mol
Monoisotopic mass: 162.05282342

Overview

Dimethylmalate has been reported in Dendrobium huoshanense, Dendrobium officinale, and other organisms with data available.

Names & identifiers

Preferred name: Dimethyl malate
IUPAC: dimethyl 2-hydroxybutanedioate
English name: dimethyl malate
Molecular formula: C6H10O5
Molecular weight: 162.14

Names & synonyms

Dimethyl malate1587-15-1dimethyl 2-hydroxybutanedioateButanedioic acid, hydroxy-, dimethyl ester2DXY0K7M4RNSC-165661RefChem:1083701216-448-7dimethyl 2-hydroxysuccinate38115-87-6Dimethyl dl-malate1,4-dimethyl 2-hydroxybutanedioate

Show more names

DimethylDL-Malate>2-hydroxyacidimethyl esterHydroxysuccinic acid dimethyl ester2-Hydroxysuccinic acid dimethyl ester

DL-Malic Acid Dimethyl EsterMFCD000258682-Hydroxybutanedioic acid dimethyl esterDimethyl (R)-(+)-malateButanedioic acid, 2-hydroxy-, 1,4-dimethyl esterDimethylmalateBUTANEDIOIC ACID,2-HYDROXY-, 1,4-DIMETHYL ESTERMalic acid, dimethyl ester

Database identifiers

CAS: 1587-15-1
PubChem CID: 12674
DTXSID: DTXSID2037213
UNII: 2DXY0K7M4R
EC Number: 216-448-7
Nikkaji: J110.677E

Properties

Computed structural properties

XLogP: -0.7
Topological polar surface area: 72.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 11
Formal charge: 0
Complexity: 153

Physicochemical properties

Boiling point: 205 °C · 205°C(lit.)
Density: 1.224 · 1.224±0.06 g/cm3(Predicted)
refractive index: 1.439 to · 1.4390 to 1.4420
pka: 11.72 · 11.72±0.20(Predicted)
form: clear liquid
color: Colorless to Almost colorless
LogP: -0.719 · -0.719 (est)
FDA UNII: 2 DXY0K7M4R · 2DXY0K7M4R
Symbol(GHS): 2 · GHS02,GHS05,GHS07
Signal word: Danger
Hazard statements: 225 · H225-H317-H318
Precautionary statements: 210 · P210-P280-P305+P351+P338+P310-P333+P313-P403+P235
HS Code: 2918.19 · 2918.19.9000