3-Oxo-3-P-tolyl-propionic acid ethyl ester

C12H14O3CAS 27835-00-3206.24 g/mol

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OOO
EsterKetone

Properties

Molecular formula
C12H14O3
Molar mass
206.24 g/mol
Exact mass
206.0943 Da
logP
2.13Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
4

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
27835-00-3
SMILES
CCOC(=O)CC(=O)C1=CC=C(C=C1)C
InChIKey
GEQMJBPKCOZHMV-UHFFFAOYSA-N
InChI
InChI=1S/C12H14O3/c1-3-15-12(14)8-11(13)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3

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Names and synonyms

1 names
  • Ethyl 3-(4-methylphenyl)-3-oxopropanoate

Work with 3-Oxo-3-P-tolyl-propionic acid ethyl ester

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 benzoylacetate94-02-071 % similar Ethyl 4-fluoro-β-oxobenzenepropanoate1999-00-470 % similar Ethyl 3-(4-bromophenyl)-3-oxopropanoate26510-95-270 % similar 3-(4-Chloro-phenyl)-3-oxo-propionic acid ethyl ester2881-63-270 % similar Ethyl 3-(4-methoxyphenyl)-3-oxopropanoate2881-83-668 % similar Ethyl 3-(4-pyridyl)-3-oxopropionate26377-17-368 % similar Ethyl 3-(4-tert-butylphenyl)-3-oxopropanoate101498-88-867 % similar Ethyl 3-oxo-3-(4-(trifluoromethyl)phenyl)propanoate106263-53-065 % 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 4-(3-oxopropyl)benzoate151864-81-2 Ethyl methoxycinnamate24393-56-4 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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