1-Phenylhexan-3-one

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

Hazards

Danger

H302 Harmful if swallowed97.5% of notifiers
H318 Causes serious eye damage97.5% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, P501

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

3 names

1-Phenyl-3-hexanone
3-Hexanone, 1-phenyl-
Phenethyl propyl ketone

Work with 1-Phenylhexan-3-one

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

4-Heptanone123-19-356 % similar 2-Phenylethyl butanoate103-52-654 % similar n-Propylbenzene103-65-152 % similar 5,6,8,9-Tetrahydro-7H-benzo(7)annulen-7-one37949-03-452 % similar Benzyl acetone2550-26-752 % similar N-Phenethyl-4-piperidinone39742-60-452 % similar Benzyl butyrate103-37-751 % similar 1-Phenyl-2-butanone1007-32-550 % 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 Pentamethylbenzaldehyde17432-38-1 1-Phenyl-2-hexanone25870-62-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook