Benzyl 3-hydroxycyclobutane-1-carboxylate

C₁₂H₁₄O₃CAS 480449-99-8206.24 g/mol

Open in Covalent MOL file

Alcohol Ester

Properties

Molecular formula: C₁₂H₁₄O₃
Molar mass: 206.24 g/mol
Exact mass: 206.0943 Da
logP: 1.50Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

480449-99-8

SMILES

C1C(CC1O)C(=O)OCC2=CC=CC=C2

InChIKey

XNZBUAFOVHWZNQ-UHFFFAOYSA-N

InChI

InChI=1S/C12H14O3/c13-11-6-10(7-11)12(14)15-8-9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2

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Names and synonyms

1 names

3-Hydroxy-cyclobutanecarboxylic acid benzyl ester

Work with Benzyl 3-hydroxycyclobutane-1-carboxylate

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

L-Tartaric acid dibenzyl ester622-00-466 % similar Benzyl 3-oxocyclobutanecarboxylate198995-91-462 % similar Benzyl (2S)-2-hydroxypropanoate56777-24-361 % similar Benzyl (2S)-hydroxy(phenyl)acetate62173-99-361 % similar H-Hyp-obzl hcl62147-27-760 % similar Benzyl isobutyrate103-28-657 % similar L-Glutamic acid alpha-benzyl ester13030-09-655 % similar H-D-Glu-obzl79338-14-055 % 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 (E)-4-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 3-Benzyloxy-cyclobutanecarboxylic acid4958-02-5

Elsewhere

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