Benzyl methyl malonate

C₁₁H₁₂O₄CAS 52267-39-7208.21 g/mol

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Properties

Molecular formula: C₁₁H₁₂O₄
Molar mass: 208.21 g/mol
Exact mass: 208.0736 Da
logP: 1.29Crippen estimate
Polar surface area: 52.6 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 4

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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

52267-39-7

SMILES

COC(=O)CC(=O)OCC1=CC=CC=C1

InChIKey

IAUZDBFOEWAQFE-UHFFFAOYSA-N

InChI

InChI=1S/C11H12O4/c1-14-10(12)7-11(13)15-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3

Weigh it out

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Names and synonyms

1 names

1-Benzyl 3-methyl propanedioate

Work with Benzyl methyl malonate

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 malonate15014-25-279 % similar Benzyl ethyl malonate42998-51-671 % similar Benzyl acetoacetate5396-89-466 % similar Benzyl tert-butyl malonate72594-86-665 % similar Dibenzyl succinate103-43-563 % similar Benzyl propionate122-63-462 % similar 1-(Phenylmethyl) propanedioate40204-26-061 % similar Methyl phenylacetate101-41-761 % similar

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

Same formula

Ethyl caffeate102-37-4 3-(2,5-Dimethoxyphenyl)-2-propenoic acid10538-51-9 Methyl (2R,3S)-3-(4-methoxyphenyl)-2-oxiranecarboxylate105560-93-8 3,4-Dimethoxycinnamic acid14737-89-4 2',5'-Dimethoxycinnamic acid161282-95-7 6,7-Dimethoxy-1,4-dihydro-3H-isochromen-3-one16135-41-4 (2E)-3-(2,4-Dimethoxyphenyl)-2-propenoic acid16909-09-4 3-(3,5-Dimethoxyphenyl)-2-propenoic acid16909-11-8

Elsewhere

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