Benzyl ethyl malonate

HCID 562228

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Basic information

CAS: 42998-51-6
Standard SMILES: CCOC(=O)CC(=O)OCc1ccccc1
InChIKey: CGNOCUSLPSCMLL-UHFFFAOYSA-N
Molecular formula: C12H14O4
Average molar mass: 222.24 g/mol
Monoisotopic mass: 222.08920893

Names & identifiers

Preferred name: Benzyl ethyl malonate
IUPAC: 3-O-benzyl 1-O-ethyl propanedioate
English name: Benzyl ethyl malonate
Molecular formula: C12H14O4
Molecular weight: 222.24

Names & synonyms

Benzyl ethyl malonate42998-51-6DTXSID00340170RefChem:328657DTXCID20291251CGNOCUSLPSCMLL-UHFFFAOYSA-N3-O-benzyl 1-O-ethyl propanedioate1-benzyl 3-ethyl propanedioateMFCD00009194O3-benzyl O1-ethyl propanedioateMalonic acid benzyl ethyl esterBenzylethylmalonate

Show more names

8-IODOSTYRENEBenzyl ethyl malonic acidBENZYL ETHYL MALONATE, TECH., 85%Propanedioic acid, ethyl phenylMethyl esterPropanedioic acid, 1-ethyl 3-(phenylmethyl) ester

ethyl benzylmalonateBenzyl ethyl propanedioateBenzyl ethyl malonate,85%Benzyl ethyl malonate, tech.1-Benzyl 3-ethyl malonate #ethyl phenylmethyl propanedioateSCHEMBL1557559AKOS030528550

Database identifiers

CAS: 42998-51-6
PubChem CID: 562228
DTXSID: DTXSID00340170
Nikkaji: J1.334.883I

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 7
Heavy atoms: 16
Formal charge: 0
Complexity: 231

Physicochemical properties

Boiling point: 138 · 138-139 °C
Density: 1.087 · 1.087
refractive index: 1.493 · 1.493-1.503
Flash point: 145 °C/4mm · 145°C/4mm
storage temp.: Store at room temperature
pka: 11.75 · 11.75±0.46(Predicted)
Appearance: Colorless to light yellow Liquid
Odor: 100 % · at 100.00 %. fruity wine apple
Odor Type: fruity
Water Solubility: 525.7 mg/L · Soluble in water 525.7 mg/L @ 25°C. Soluble in alcohol.
LogP: 2.02 · 2.020 (est)
CAS DataBase Reference: 42998 · 42998-51-6(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Safety Statements: 24 · 24/25-23