Ethyl (4-tert-butylphenyl)(oxo)acetate

C₁₄H₁₈O₃CAS 80120-36-1234.29 g/mol

Open in Covalent MOL file

Ester Ketone

Properties

Molecular formula: C₁₄H₁₈O₃
Molar mass: 234.29 g/mol
Exact mass: 234.1256 Da
logP: 2.73Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

80120-36-1

SMILES

CCOC(=O)C(=O)C1=CC=C(C=C1)C(C)(C)C

InChIKey

VQDPLASXAHWKJX-UHFFFAOYSA-N

InChI

InChI=1S/C14H18O3/c1-5-17-13(16)12(15)10-6-8-11(9-7-10)14(2,3)4/h6-9H,5H2,1-4H3

Weigh it out

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

Names and synonyms

1 names

Ethyl 4-tert-butylbenzoylformate

Work with Ethyl (4-tert-butylphenyl)(oxo)acetate

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

Ethyl 4-(1,1-dimethylethyl)benzoate5406-57-567 % similar Ethyl benzoylformate1603-79-866 % similar Ethyl 4-chlorobenzoylformate34966-48-865 % similar Ethyl 2-(4-methoxyphenyl)-2-oxoacetate40140-16-763 % similar Ethyl 3-(4-tert-butylphenyl)-3-oxopropanoate101498-88-859 % similar Ethyl 3,4-dichlorophenylglyoxylate34966-52-456 % similar Ethyl 2-(3,4-difluorophenyl)-2-oxoacetate73790-05-356 % similar Ethyl 3-chlorobenzoylformate62123-73-352 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl α-cyclopentyl-α-hydroxybenzeneacetate19833-96-6 (+-)-Cyclohexylphenylglycolic acid4335-77-7 Stiripentol49763-96-4 4-(4-Butylphenyl)-4-oxobutanoic acid72271-71-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook