5-Phenylcyclohexane-1,3-dione

C₁₂H₁₂O₂CAS 493-72-1188.23 g/mol

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Ketone

Properties

Molecular formula: C₁₂H₁₂O₂
Molar mass: 188.23 g/mol
Exact mass: 188.0837 Da
logP: 2.09Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H332 Harmful if inhaled50% 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

493-72-1

SMILES

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

InChIKey

UPPYKNLSSLIIAZ-UHFFFAOYSA-N

InChI

InChI=1S/C12H12O2/c13-11-6-10(7-12(14)8-11)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

1,3-Cyclohexanedione, 5-phenyl-

Work with 5-Phenylcyclohexane-1,3-dione

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

5-(4-Fluorophenyl)-1,3-cyclohexanedione55579-72-163 % similar 4-Phenylcyclohexanone4894-75-159 % similar 3-Phenylglutaric acid4165-96-257 % similar 5-(2-Furyl)cyclohexane-1,3-dione1774-11-453 % similar 1-(Diphenylmethyl)azetidin-3-one40320-60-352 % similar Cyclohexylbenzene827-52-146 % similar Phenylcyclopropane873-49-446 % similar 5-(2-Chloro-6-fluorophenyl)-1,3-cyclohexanedione175136-88-645 % similar

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

Same formula

1,4-Dimethoxynaphthalene10075-62-4 2-Acetyl-1-tetralone17216-08-9 Allyl cinnamate1866-31-5 2,3-Bis(hydroxymethyl)naphthalene31554-15-1 2,7-Dimethoxynaphthalene3469-26-9 1,6-Dimethoxynaphthalene3900-49-0 3-(Phenylmethylene)-2,4-pentanedione4335-90-4 2,6-Dimethoxynaphthalene5486-55-5

Elsewhere

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