3-Phenyl-2,4-pentanedione

C₁₁H₁₂O₂CAS 5910-25-8176.21 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₁H₁₂O₂
Molar mass: 176.21 g/mol
Exact mass: 176.0837 Da
logP: 1.95Crippen 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

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

Precautionary statements

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

Identifiers

CAS number

5910-25-8

SMILES

CC(=O)C(C1=CC=CC=C1)C(=O)C

InChIKey

YIWTXSVNRCWBAC-UHFFFAOYSA-N

InChI

InChI=1S/C11H12O2/c1-8(12)11(9(2)13)10-6-4-3-5-7-10/h3-7,11H,1-2H3

Weigh it out

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

Work with 3-Phenyl-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

1,1-Diphenylacetone781-35-168 % similar Methyl 2-phenylacetoacetate16648-44-567 % similar Phenylacetylcarbinol1798-60-361 % similar Ethyl α-acetylbenzeneacetate5413-05-861 % similar α-Acetylbenzeneacetonitrile4468-48-857 % similar Phenylmalonic acid2613-89-050 % similar Phenindione83-12-550 % similar 1,3-Dimethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione7391-66-447 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl cinnamate103-36-6 Cinnamyl acetate103-54-8 6-Methoxy-1-tetralone1078-19-9 5,6,7,8-Tetrahydro-2-naphthoic acid1131-63-1 3'-Allyl-4'-hydroxyacetophenone1132-05-4 8-Methoxy-3,4-dihydronaphthalen-1(2H)-one13185-18-7 Allyl phenylacetate1797-74-6 1,2,3,4-Tetrahydro-1-naphthoic acid1914-65-4

Elsewhere

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