chempirical

Benzyl tert-butyl malonate

C14H18O4CAS 72594-86-6250.29 g/mol

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Ester

Properties

Molecular formula
C14H18O4
Molar mass
250.29 g/mol
Exact mass
250.1205 Da
logP
2.46Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
72594-86-6
SMILES
CC(C)(C)OC(=O)CC(=O)OCC1=CC=CC=C1
InChIKey
XKXXXODAXXAFNP-UHFFFAOYSA-N
InChI
InChI=1S/C14H18O4/c1-14(2,3)18-13(16)9-12(15)17-10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3

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Work with Benzyl tert-butyl 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 malonate15014-25-272 % similar Benzyl ethyl malonate42998-51-665 % similar Benzyl methyl malonate52267-39-765 % similar Benzyl acetoacetate5396-89-461 % similar Dibenzyl succinate103-43-557 % similar Benzyl propionate122-63-457 % similar 1-(Phenylmethyl) propanedioate40204-26-056 % similar 1,3-Bis(1,1-dimethylethyl) propanedioate541-16-256 % 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 1,3-Diethyl 2-(phenylmethyl)propanedioate607-81-8 Coenzyme Q1727-81-1

Elsewhere

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