1-Phenyl-3-hexanone

C₁₂H₁₆OCAS 29898-25-7176.26 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₂H₁₆O
Molar mass: 176.26 g/mol
Exact mass: 176.1201 Da
Density: 0.9719 g/mL (at 40 °C)
Boiling point: 263 °C
logP: 2.99Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 5

Identifiers

CAS number

29898-25-7

SMILES

CCCC(=O)CCc1ccccc1

InChIKey

CWWWHACKSNBBMU-UHFFFAOYSA-N

InChI

InChI=1S/C12H16O/c1-2-6-12(13)10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3

Weigh it out

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

Names and synonyms

2 names

3-Hexanone, 1-phenyl-
Phenethyl propyl ketone

Work with 1-Phenyl-3-hexanone

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Phenylethyl butanoate103-52-654 % similar n-Propylbenzene103-65-152 % similar Benzylacetone2550-26-752 % similar N-Phenethyl-4-piperidinone39742-60-452 % similar Benzyl butyrate103-37-751 % similar 1-Phenyl-2-butanone1007-32-550 % similar n-Butylbenzene104-51-850 % similar Butyrophenone495-40-950 % similar

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

Same formula

1-(1,1-Dimethylethoxy)-3-ethenylbenzene105612-79-1 4-Cyclohexylphenol1131-60-8 2-Cyclohexylphenol119-42-6 1-[2-Methyl-5-(1-methylethyl)phenyl]ethanone1202-08-0 1-Phenylcyclohexanol1589-60-2 1-(4-Methylphenyl)-1-pentanone1671-77-8 1-Phenyl-2-hexanone25870-62-6 (+)-trans-2-Phenylcyclohexanol34281-92-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook