1-(4-Chlorophenyl)-4,4-dimethyl-3-pentanone

C₁₃H₁₇ClOCAS 66346-01-8224.73 g/mol

Open in Covalent MOL file

Aryl halide Ketone

Properties

Molecular formula: C₁₃H₁₇ClO
Molar mass: 224.73 g/mol
Exact mass: 224.0968 Da
logP: 3.89Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation56.9% of notifiers
H319 Causes serious eye irritation56.9% of notifiers
H411 Toxic to aquatic life with long lasting effects100% of notifiers

Aggregated from 65 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P391, P501

Identifiers

CAS number

66346-01-8

SMILES

CC(C)(C)C(=O)CCc1ccc(Cl)cc1

InChIKey

ILQGIJDYSLHIOX-UHFFFAOYSA-N

InChI

InChI=1S/C13H17ClO/c1-13(2,3)12(15)9-6-10-4-7-11(14)8-5-10/h4-5,7-8H,6,9H2,1-3H3

Weigh it out

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

Names and synonyms

1 names

3-Pentanone, 1-(4-chlorophenyl)-4,4-dimethyl-

Work with 1-(4-Chlorophenyl)-4,4-dimethyl-3-pentanone

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

3-(4-Chlorophenyl)propanoic acid2019-34-353 % similar 1-(4-Chlorobenzenesulfonyl)-3,3-dimethylbutan-2-one207974-06-953 % similar Methyl 4-chlorobenzeneacetate52449-43-146 % similar 1-(p-Chlorophenyl)acetone5586-88-946 % similar 4-Chlorobenzeneacetyl chloride25026-34-043 % similar (4-Chlorophenyl)acetic acid1878-66-642 % similar 1-Butyl-4-chlorobenzene15499-27-141 % similar 2,2-Dimethyl-3-hexanone5405-79-841 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Hexylbenzoyl chloride50606-95-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook