Benzyl 3-oxocyclobutanecarboxylate

C₁₂H₁₂O₃CAS 198995-91-4204.22 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₂H₁₂O₃
Molar mass: 204.22 g/mol
Exact mass: 204.0786 Da
logP: 1.71Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

198995-91-4

SMILES

C1C(CC1=O)C(=O)OCC2=CC=CC=C2

InChIKey

OPGPYIKNRCXNQY-UHFFFAOYSA-N

InChI

InChI=1S/C12H12O3/c13-11-6-10(7-11)12(14)15-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2

Weigh it out

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

Names and synonyms

1 names

Benzyl 3-oxocyclobutane-1-carboxylate

Work with Benzyl 3-oxocyclobutanecarboxylate

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

Benzyl 3-hydroxycyclobutane-1-carboxylate480449-99-862 % similar Benzyl isobutyrate103-28-660 % similar L-Tartaric acid dibenzyl ester622-00-460 % similar Benzyl 3-oxocyclobutylcarbamate130369-36-758 % similar 3-Benzyloxycyclobutanone30830-27-457 % similar Benzyl (2S)-4-oxoazetidine-2-carboxylate72776-05-756 % similar Benzyl (2S)-2-hydroxypropanoate56777-24-355 % similar Benzyl (2S)-hydroxy(phenyl)acetate62173-99-355 % similar

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

Same formula

Ethyl (2E)-4-oxo-4-phenyl-2-butenoate15121-89-8 Ethyl (2E)-4-oxo-4-phenyl-2-butenoate17450-56-5 3-Methylbenzofuran-2-carboxylic acid ethyl ester22367-82-4 4-tert-Butylphthalic anhydride32703-79-0 1,1′,1′′-(1,3,5-Benzenetriyl)tris[ethanone]779-90-8 (βS)-4-Hydroxy-β-1-propyn-1-ylbenzenepropanoic acid865233-35-8 7-Ethoxy-4-methylcoumarin87-05-8

Elsewhere

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