chempirical

Ethyl 4-(3-oxopropyl)benzoate

C12H14O3CAS 151864-81-2206.24 g/mol

Open in Covalent MOL file
OOO
AldehydeEster

Properties

Molecular formula
C12H14O3
Molar mass
206.24 g/mol
Exact mass
206.0943 Da
logP
1.99Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
5

Identifiers

CAS number
151864-81-2
SMILES
CCOC(=O)C1=CC=C(C=C1)CCC=O
InChIKey
XDGGHWSPLSWRIX-UHFFFAOYSA-N
InChI
InChI=1S/C12H14O3/c1-2-15-12(14)11-7-5-10(6-8-11)4-3-9-13/h5-9H,2-4H2,1H3

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Names and synonyms

1 names
  • 3-(4-Carboethoxy)phenyl propanal

Work with Ethyl 4-(3-oxopropyl)benzoate

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

Diethyl terephthalate636-09-966 % similar Ethyl 4-chloromethylbenzoate1201-90-761 % similar Ethyl 4-bromomethylbenzoate26496-94-661 % similar Ethyl 4-methylbenzoate94-08-657 % similar Ethyl benzoate93-89-056 % similar Ethylparaben120-47-855 % similar Ethyl 4-ethoxybenzoate23676-09-755 % similar Ethyl 4-fluorobenzoate451-46-755 % similar

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

Same formula

3,4-Dihydro-6,7-dimethoxy-1(2H)-naphthalenone13575-75-2 Ethyl (E)-4-methoxycinnamate24393-56-4 4-(P-Acetoxyphenyl)-2-butanone3572-06-3 5-Benzoylvaleric acid4144-62-1 Ethyl 2-methyl-β-oxobenzenepropanoate51725-82-7 Ethyl α-acetylbenzeneacetate5413-05-8 Ethyl α-oxobenzenebutanoate64920-29-2 Ethyl methylphenylglycidate77-83-8

Elsewhere

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