2-Benzylcyclopentanone

C₁₂H₁₄OCAS 2867-63-2174.24 g/mol

Open in Covalent MOL file

Ketone

Properties

Molecular formula: C₁₂H₁₄O
Molar mass: 174.24 g/mol
Exact mass: 174.1045 Da
logP: 2.60Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

2867-63-2

SMILES

C1CC(C(=O)C1)CC2=CC=CC=C2

InChIKey

TVKMRMXVNWHKTF-UHFFFAOYSA-N

InChI

InChI=1S/C12H14O/c13-12-8-4-7-11(12)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2

Weigh it out

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

Names and synonyms

3 names

2-Benzylcyclopentan-1-one
Cyclopentanone, 2-(phenylmethyl)-
2-Benzyl-cyclopentan-1-one

Reactions

2-Benzylcyclopentanoneproduct

Work with 2-Benzylcyclopentanone

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

2-Benzylcyclohexanone946-33-890 % similar Loxoprofen68767-14-655 % similar Loxoprofen sodium80382-23-651 % similar 2-Phenylcycloheptan-1-one14996-78-246 % similar Cyclobutyl phenyl ketone5407-98-743 % similar Benzylsuccinic acid36092-42-943 % similar (2S)-2-(Phenylmethyl)butanedioic acid3972-36-943 % similar Benzylsuccinic acid884-33-343 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3,4-Dihydro-5,7-dimethyl-1(2H)-naphthalenone13621-25-5 2-Phenylcyclohexanone1444-65-1 4-Methyl-2-phenyl-2-pentenal26643-91-4 2-Butylbenzofuran4265-27-4 4-Phenylcyclohexanone4894-75-1 Cyclopentyl phenyl ketone5422-88-8 6-Acetyltetralin774-55-0

Elsewhere

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