3-(Phenylmethylene)-2,4-pentanedione

C₁₂H₁₂O₂CAS 4335-90-4188.23 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₂H₁₂O₂
Molar mass: 188.23 g/mol
Exact mass: 188.0837 Da
Melting point: 169 °C
Boiling point: 150–152 °C (at 15 Torr)
logP: 2.25Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

4335-90-4

SMILES

CC(=O)C(=Cc1ccccc1)C(C)=O

InChIKey

NYRGMNMVISROGJ-UHFFFAOYSA-N

InChI

InChI=1S/C12H12O2/c1-9(13)12(10(2)14)8-11-6-4-3-5-7-11/h3-8H,1-2H3

Weigh it out

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

Names and synonyms

9 names

2,4-Pentanedione, 3-(phenylmethylene)-
2,4-Pentanedione, 3-benzylidene-
Benzylidene acetylacetone
3-Benzylideneacetylacetone
3-Benzylidene-2,4-pentanedione
Benzalacetylacetone
1,1-Diacetyl-2-phenylethylene
(2,2-Diacetylvinyl)benzene
NSC 35140

Work with 3-(Phenylmethylene)-2,4-pentanedione

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-Methyl-4-phenyl-3-buten-2-one1901-26-468 % similar (2-Methyl-1-propen-1-yl)benzene768-49-052 % similar Diethyl benzylidenemalonate5292-53-549 % similar α-Methylcinnamic acid1199-77-548 % similar α-Methylcinnamaldehyde101-39-348 % similar 1-Phenyl-1,2-propanedione579-07-747 % similar Phenyl-2-nitropropene705-60-244 % similar 4-Phenyl-3-buten-2-one122-57-644 % 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 5-Phenylcyclohexane-1,3-dione493-72-1 2,6-Dimethoxynaphthalene5486-55-5

Elsewhere

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