CAS 19515-61-8 Diethyl (3-oxopropyl)malonate (HCID 88096)

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Basic information

CAS: 19515-61-8
Standard SMILES: CCOC(=O)C(CCC=O)C(=O)OCC
InChIKey: FGQNJWQEVPVFIN-UHFFFAOYSA-N
Molecular formula: C10H16O5
Average molar mass: 216.23 g/mol
Monoisotopic mass: 216.09977361

Names & identifiers

Preferred name: Diethyl (3-oxopropyl)malonate
IUPAC: diethyl 2-(3-oxopropyl)propanedioate
English name: diethyl (3-oxopropyl)malonate
Molecular formula: C10H16O5
Molecular weight: 216.23

Names & synonyms

Diethyl (3-oxopropyl)malonate4X5K5KVC8U1,3-DIETHYL 2-(3-OXOPROPYL)PROPANEDIOATEEINECS 243-121-6DTXSID40173166PROPANEDIOIC ACID, 2-(3-OXOPROPYL)-, 1,3-DIETHYL ESTERRefChem:133371DTXCID2095657243-121-6diethyl 2-(3-oxopropyl)malonate19515-61-8diethyl 2-(3-oxopropyl)propanedioate

Show more names

3-Oxopropylmalonic acid diethyl ester2-(3-Oxo-propyl)-Malonic acid diethyl ester2-(3-Oxopropyl)propanedioic acid diethyl ester

2-(3-Oxopropyl)-2-(3-Oxopropyl)-propanedioic Acid 1,3-Diethyl Ester; Ethyl 2-Ethoxycarbonyl-4-UNII-4X5K5KVC8USCHEMBL73375544,4-bis(ethoxycarbonyl)-butanalDiethyl (3-oxopropyl)propanedioategamma,gamma-dicarbethoxybutyraldehydeAKOS000278819

Database identifiers

CAS: 19515-61-8
PubChem CID: 88096
DTXSID: DTXSID40173166
UNII: 4X5K5KVC8U
EC Number: 243-121-6
Nikkaji: J242.839C

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 69.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 9
Heavy atoms: 15
Formal charge: 0
Complexity: 206

Physicochemical properties

Boiling point: 76 · 76-79 °C(Press: 0.04-0.07 Torr)
Density: 1.0986 g/cm3 · 1.0986 g/cm3
storage temp.: Refrigerator, Under Inert Atmosphere
solubility: Chloroform, Methanol
pka: 12.46 · 12.46±0.59(Predicted)
form: Oil
color: Colourless
FDA UNII: 4 X5K5KVC8U · 4X5K5KVC8U

Chemistry & industry

Applications

UsesDiethyl 2-(3-Oxopropyl)malonate is used in the synthesis of methaprogerol analogs, as antiseptic agents. Also used in the synthesis of inhibitors of imidazole glycerol phosphate dehydratase.