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Substance Name: Diethyl malonate
RN: 105-53-3
UNII: 53A58PA183
InChIKey: IYXGSMUGOJNHAZ-UHFFFAOYSA-N

Note

  • Isomer of diethylmalonic acid; one of most used compounds in drug synthesis, don't confuse with ethylmalonic acid.

Molecular Formula

  • C7-H12-O4

Molecular Weight

  • 160.1678
 

Classification Code

  • Skin / Eye Irritant
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Names and Synonyms

Name of Substance

  • Diethyl malonate

Synonyms

  • AI3-00656
  • Carbethoxyacetic ester
  • CCRIS 9480
  • Dicarbethoxymethane
  • Diethyl malonate
  • Diethyl propanedioate
  • EC 203-305-9
  • EINECS 203-305-9
  • Ethyl malonate
  • Ethyl malonate (VAN)
  • Ethyl methanedicarboxylate
  • Ethyl propanedioate
  • FEMA No. 2375
  • Malonic acid, diethyl ester
  • Malonic ester
  • Methanedicarboxylic acid, diethyl ester
  • NSC 8864
  • Propanedioic acid, diethyl ester
  • UNII-53A58PA183

Systematic Names

  • Diethyl malonate
  • Malonic acid, diethyl ester
  • Propanedioic acid, 1,3-diethyl ester
  • Propanedioic acid, diethyl ester

Superlist Names

  • Diethyl malonate
  • Malonic acid, diethyl ester

Registry Numbers

CAS Registry Number

  • 105-53-3

FDA UNII

  • 53A58PA183

Other Registry Number

  • 145601-68-9

System Generated Number

  • 0000105533

Structure Descriptors

InChI

1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3

InChIKey

IYXGSMUGOJNHAZ-UHFFFAOYSA-N

Smiles

C(CC(OCC)=O)(OCC)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 6400mg/kg (6400mg/kg)   Biochemical Journal. Vol. 34, Pg. 1196, 1940.
rabbit LD50 skin > 16mL/kg (16mL/kg)   American Industrial Hygiene Association Journal. Vol. 30, Pg. 470, 1969.
rat LD50 oral 14900uL/kg (14.9mL/kg)   American Industrial Hygiene Association Journal. Vol. 30, Pg. 470, 1969.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -5.00E+01 deg C   EXP
Boiling Point 200 deg C   EXP
log P (octanol-water) 0.96 (none)   EXP
Water Solubility 2.32E+04 mg/L 37 EXP
Vapor Pressure 0.269 mm Hg 25 EXP
Henry's Law Constant 2.10E-06 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 3.41E-12 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.