1,3-Diethyl 2-(phenylmethyl)propanedioate

C₁₄H₁₈O₄CAS 607-81-8250.29 g/mol

Open in Covalent MOL file

Ester

Properties

Molecular formula: C₁₄H₁₈O₄
Molar mass: 250.29 g/mol
Exact mass: 250.1205 Da
Density: 1.0763 g/mL (at 20 °C)
Boiling point: 300 °C
logP: 1.97Crippen estimate
Polar surface area: 52.6 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 6

Hazards

Warning

H315 Causes skin irritation25% of notifiers
H319 Causes serious eye irritation25% of notifiers
H335 May cause respiratory irritation25% of notifiers
H411 Toxic to aquatic life with long lasting effects25% of notifiers
H412 Harmful to aquatic life with long lasting effects50% 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, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

607-81-8

SMILES

CCOC(=O)C(Cc1ccccc1)C(=O)OCC

InChIKey

ICZLTZWATFXDLP-UHFFFAOYSA-N

InChI

InChI=1S/C14H18O4/c1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3

Weigh it out

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

Names and synonyms

14 names · show all

Propanedioic acid, 2-(phenylmethyl)-, 1,3-diethyl ester
Malonic acid, benzyl-, diethyl ester
Propanedioic acid, (phenylmethyl)-, diethyl ester
Diethyl benzylmalonate
Benzylmalonic acid diethyl ester
2-Benzylmalonic acid diethyl ester
Diethyl 2-benzylmalonate
1,1-Bis(ethoxycarbonyl)-2-phenylethane
(Phenylmethyl)propanedioic acid diethyl ester
NSC 41169
NSC 631631
NSC 8720
Diethyl 2-benzylpropanedioate
1,3-Diethyl 2-benzylpropanedioate

Work with 1,3-Diethyl 2-(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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl alpha-benzylacetoacetate620-79-180 % similar 1,3-Diethyl 2-(2-phenylethyl)propanedioate6628-68-874 % similar Phenylalanine ethyl ester hydrochloride3182-93-264 % similar H-D-Phe-oet hcl63060-94-664 % similar Diethyl phenylmalonate83-13-660 % similar Ethyl (S)-2-hydroxy-4-phenylbutyrate125639-64-759 % similar Ethyl 2,4-diphenylbutanoate53608-81-459 % similar Ethyl (R)-2-hydroxy-4-phenylbutyrate90315-82-559 % similar

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

Same formula

Dipropyl phthalate131-16-8 Trolox53188-07-1 Diisopropyl phthalate605-45-8 Benzyl tert-butyl malonate72594-86-6 Coenzyme Q1727-81-1

Elsewhere

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