2-Phenylcycloheptan-1-one

C13H16OCAS 14996-78-2188.27 g/mol

Open in Covalent MOL file
O
Ketone

Properties

Molecular formula
C13H16O
Molar mass
188.27 g/mol
Exact mass
188.1201 Da
logP
3.30Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

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, 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
14996-78-2
SMILES
C1CCC(C(=O)CC1)C2=CC=CC=C2
InChIKey
PVHNKILPLXXDDZ-UHFFFAOYSA-N
InChI
InChI=1S/C13H16O/c14-13-10-6-2-5-9-12(13)11-7-3-1-4-8-11/h1,3-4,7-8,12H,2,5-6,9-10H2

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

Names and synonyms

4 names
  • 2-Phenylcycloheptanone
  • Cycloheptanone, 2-phenyl-
  • 2-Phenyl-cycloheptanon
  • 2-Phenyl-cycloheptan-1-one

Reactions

Work with 2-Phenylcycloheptan-1-one

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-Phenylcyclohexanone1444-65-196 % similar 2-(3-Methoxyphenyl)cyclohexanone15547-89-457 % similar 2-(2-Chlorophenyl)cyclohexan-1-one91393-49-657 % similar Seratrodast112665-43-747 % similar 2-Benzylcyclopentanone2867-63-246 % similar Cyclohexylbenzene827-52-145 % similar Cyclohexylphenylacetic acid3894-09-544 % similar 4-Phenylcyclohexanone4894-75-143 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(((2,2-Dimethylbut-3-yn-1-yl)oxy)methyl)benzene1092536-54-3 2-Cyclohexylbenzaldehyde128323-04-6 5-Methyl-2-phenyl-2-hexenal21834-92-4 4-(4-Methylphenyl)cyclohexanone40503-90-0 4,4-Dimethyl-1-phenyl-1-penten-3-one538-44-3 Cyclohexyl phenyl ketone712-50-5 1-Eth-1-ynyl-4-(pentyloxy)benzene79887-16-4 2-Benzylcyclohexanone946-33-8

Elsewhere

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