chempirical

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

C14H18O3CAS 80120-36-1234.29 g/mol

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OOO
EsterKetone

Properties

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

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
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

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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

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