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

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

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

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

Weigh it out

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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-(bromomethyl)benzoate26496-94-661 % similar Diethyl 4,4'-biphenyldicarboxylate47230-38-660 % similar Ethyl 4-methylbenzoate94-08-657 % similar Ethyl benzoate93-89-056 % similar Ethylparaben120-47-855 % similar Ethyl 4-ethoxybenzoate23676-09-755 % 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 methoxycinnamate24393-56-4 3-Oxo-3-P-tolyl-propionic acid ethyl ester27835-00-3 3-Oxo-3-M-tolyl-propionic acid ethyl ester33166-79-9 4-(p-Acetoxyphenyl)-2-butanone3572-06-3 5-Benzoylvaleric acid4144-62-1 Benzyl 3-hydroxycyclobutane-1-carboxylate480449-99-8 3-Benzyloxy-cyclobutanecarboxylic acid4958-02-5

Elsewhere

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