1-(Phenylmethyl) propanedioate

C10H10O4CAS 40204-26-0194.19 g/mol

Open in Covalent MOL file
OHOOO
Carboxylic acidEster

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 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 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
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 16-(Benzyloxy)-16-oxohexadecanoic acid146004-98-068 % similar Dibenzyl succinate103-43-563 % similar Benzyl 2-hydroxyacetate30379-58-962 % similar Benzyl ethyl malonate42998-51-661 % similar Benzyl methyl malonate52267-39-761 % similar Benzyl acetoacetate5396-89-461 % similar Mono-4-nitrobenzyl Malonate77359-11-661 % 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 Hydroquinone diacetate1205-91-0 Dimethyl terephthalate120-61-6 Dimethyl phthalate131-11-3 Dimethyl isophthalate1459-93-4 Methyl 5-acetylsalicylate16475-90-4 3-Acetoxy-O-toluic acid168899-58-9

Elsewhere

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