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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
- All
- Classifications
- Links to Resources
- Names & Synonyms
- Registry Numbers
- Structure Descriptors
- Toxicity
- Physical Properties
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
- HSDB 8438
- 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
InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3InChIKey
IYXGSMUGOJNHAZ-UHFFFAOYSA-NSmiles
CCOC(=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.