Diethyl phenylmalonate

C₁₃H₁₆O₄CAS 83-13-6236.27 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₃H₁₆O₄
Molar mass: 236.27 g/mol
Exact mass: 236.1049 Da
Density: 1.101 g/mL (at 15 °C)
Melting point: 16.5 °C
Boiling point: 171 °C (at 21 Torr)
logP: 1.90Crippen estimate
Polar surface area: 52.6 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 5

Hazards

Warning

H315 Causes skin irritation25% of notifiers
H319 Causes serious eye irritation25% of notifiers
H335 May cause respiratory irritation25% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

83-13-6

SMILES

CCOC(=O)C(C(=O)OCC)c1ccccc1

InChIKey

FGYDHYCFHBSNPE-UHFFFAOYSA-N

InChI

InChI=1S/C13H16O4/c1-3-16-12(14)11(13(15)17-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

11 names

Propanedioic acid, 2-phenyl-, 1,3-diethyl ester
Malonic acid, phenyl-, diethyl ester
Propanedioic acid, phenyl-, diethyl ester
Phenylmalonic acid diethyl ester
Diethyl α-phenylmalonate
Diethyl 2-phenylmalonate
Ethyl phenylmalonate
(Phenyl)propanedioic acid diethyl ester
NSC 53560
NSC 8126
1,3-Diethyl 2-phenylpropanedioate

Reactions

ETHYL PHENYLMALONATE (Malonic acid, phenyl-, diethyl ester)product

Work with Diethyl phenylmalonate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl α-chlorobenzeneacetate4773-33-570 % similar (-)-Ethyl mandelate10606-72-168 % similar Ethyl α-bromobenzeneacetate2882-19-168 % similar (±)-Ethyl mandelate4358-88-768 % similar (±)-Ethyl mandelate774-40-368 % similar Ethyl 3-phenylglycidate121-39-166 % similar Ethyl D-phenylglycinate hydrochloride17609-48-262 % similar 1,3-Diethyl 2-(phenylmethyl)propanedioate607-81-860 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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