Dibenzylideneacetone

C₁₇H₁₄OCAS 538-58-9234.30 g/mol

Open in Covalent MOL file

Alkene Ketone

Properties

Molecular formula: C₁₇H₁₄O
Molar mass: 234.30 g/mol
Exact mass: 234.1045 Da
Melting point: 113 °C (decomposes)
logP: 3.98Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 4

Hazards

Warning

H315 Causes skin irritation47.2% of notifiers
H317 May cause an allergic skin reaction52.8% of notifiers
H319 Causes serious eye irritation47.2% of notifiers
H335 May cause respiratory irritation45.3% of notifiers
H400 Very toxic to aquatic life52.8% of notifiers
H410 Very toxic to aquatic life with long lasting effects52.8% of notifiers

Aggregated from 53 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

538-58-9

SMILES

O=C(C=Cc1ccccc1)C=Cc1ccccc1

InChIKey

WMKGGPCROCCUDY-UHFFFAOYSA-N

InChI

InChI=1S/C17H14O/c18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-14H

Weigh it out

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

Names and synonyms

13 names · show all

1,4-Pentadien-3-one, 1,5-diphenyl-
3-Pentadienone, 1,5-diphenyl-
1,5-Diphenyl-1,4-pentadien-3-one
Dibenzalacetone
Distyryl ketone
Styrol ketone
1,5-Diphenyl-3-pentadienone
Bis(2-phenylvinyl) ketone
Bis(2-phenylethenyl) ketone
1,5-Diphenyl-1,4-pentadienone
NSC 117234
NSC 623642
NSC 8103

Reactions

DIBENZALACETONE (1,4-pentadien-3-one, 1,5-diphenyl-)product

Work with Dibenzylideneacetone

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(1E,4E)-1,5-Diphenyl-1,4-pentadien-3-one35225-79-7Defined stereoisomer

Similar compounds

Bis(dibenzylideneacetone)palladium32005-36-087 % similar Tris(dibenzylideneacetone)dipalladium(0)51364-51-387 % similar Tris(dibenzylideneacetone)dipalladium52409-22-087 % similar Tris(dibenzylideneacetone)dipalladium60748-47-287 % similar 1,9-Diphenylnona-1,3,6,8-tetraen-5-one622-21-972 % similar Tris(dibenzylideneacetone)dipalladium chloroform adduct52522-40-469 % similar trans-Chalcone614-47-162 % similar Chalcone94-41-762 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Benzyl 2-naphthyl ether613-62-7 1,5-Diphenyl-2,4-pentadien-1-one614-57-3

Elsewhere

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