1-(Phenylmethyl) propanedioate

C₁₀H₁₀O₄CAS 40204-26-0194.19 g/mol

Open in Covalent MOL file

Carboxylic acid Ester

Properties

Molecular formula: C₁₀H₁₀O₄
Molar mass: 194.19 g/mol
Exact mass: 194.0579 Da
Density: 1.0737 g/mL (at 20 °C)
Melting point: 50.5 °C
logP: 1.20Crippen estimate
Polar surface area: 63.6 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 4

Identifiers

CAS number

40204-26-0

SMILES

O=C(O)CC(=O)OCc1ccccc1

InChIKey

CFLAHQSWDKNWPW-UHFFFAOYSA-N

InChI

InChI=1S/C10H10O4/c11-9(12)6-10(13)14-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)

Weigh it out

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

Names and synonyms

10 names

Propanedioic acid, 1-(phenylmethyl) ester
Propanedioic acid, mono(phenylmethyl) ester
Monobenzyl malonate
Benzyl hemimalonate
Malonic acid monobenzyl ester
2-(Benzyloxycarbonyl)acetic acid
Benzyl hydrogen malonate
(Benzyloxycarbonyl)acetic acid
3-(Benzyloxy)-3-oxopropanoic acid
3-Oxo-3-phenylmethoxypropanoic acid

Work with 1-(Phenylmethyl) propanedioate

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

Dibenzyl malonate15014-25-273 % similar Dibenzyl succinate103-43-563 % similar Benzyl acetoacetate5396-89-461 % similar Benzyl phenylacetate102-16-961 % similar Benzyl propionate122-63-457 % similar Phenylmethyl 2-chloroacetate140-18-157 % similar Benzyloxyacetic acid30379-55-657 % similar Benzyl bromoacetate5437-45-657 % similar

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

Same formula

1,3-Dihydroxybenzene diacetate108-58-7 Ferulic acid1135-24-6 1,4-Diacetoxybenzene1205-91-0 Dimethyl terephthalate120-61-6 Dimethyl phthalate131-11-3 Dimethyl isophthalate1459-93-4 Methyl 5-acetylsalicylate16475-90-4 Kakuol18607-90-4

Elsewhere

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