1-(4-Methylphenyl)-1-pentanone
Properties
- Molecular formula
- C12H16O
- Molar mass
- 176.26 g/mol
- Exact mass
- 176.1201 Da
- Melting point
- 17 °C
- Boiling point
- 261 °C
- logP
- 3.37Crippen estimate
- Polar surface area
- 17.1 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 4
Hazards
Warning
- H302 Harmful if swallowed100% of notifiers
Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P264, P270, P301+P317, P330, P501
Identifiers
CAS number
1671-77-8SMILES
CCCCC(=O)c1ccc(C)cc1InChIKey
BCVCZJADTSTKNH-UHFFFAOYSA-NInChI
InChI=1S/C12H16O/c1-3-4-5-12(13)11-8-6-10(2)7-9-11/h6-9H,3-5H2,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
6 names
- 1-Pentanone, 1-(4-methylphenyl)-
- Valerophenone, 4′-methyl-
- p-Methylvalerophenone
- 4′-Methylvalerophenone
- NSC 115636
- 4'-Methylvalerophenone
Work with 1-(4-Methylphenyl)-1-pentanone
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
1-(4-Methylphenyl)-1-butanone4160-52-579 % similar
Valerophenone1009-14-968 % similar
1-(4-Chlorophenyl)-1-pentanone25017-08-767 % similar
1-(4-Hydroxyphenyl)-1-pentanone2589-71-167 % similar
4′-Bromovalerophenone7295-44-567 % similar
1-[1,1′-Biphenyl]-4-yl-1-pentanone42916-73-465 % similar
Butyl 4-methoxyphenyl ketone1671-76-763 % similar
4′-Methylpropiophenone5337-93-961 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.