Butyl 4-methoxyphenyl ketone

C12H16O2CAS 1671-76-7192.26 g/mol

Open in Covalent MOL file
OO
EtherKetone

Properties

Molecular formula
C12H16O2
Molar mass
192.26 g/mol
Exact mass
192.1150 Da
Melting point
22–23.5 °C
Boiling point
300 °C (at 739 Torr)
logP
3.07Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
5

Hazards

Warning
Irritant (GHS07)

Aggregated from 38 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
1671-76-7
SMILES
CCCCC(=O)c1ccc(OC)cc1
InChIKey
HNHLNYCFOLMJHR-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O2/c1-3-4-5-12(13)10-6-8-11(14-2)9-7-10/h6-9H,3-5H2,1-2H3
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.89 (d, J = 7.7 Hz, 2H), 7.02 (d, J = 7.7 Hz, 2H), 3.80 (s, 3H), 2.98 (t, J = 7.0 Hz, 2H), 1.62 (quint, J = 7.0 Hz, 2H), 1.27 (sext, J = 7.0 Hz, 2H), 0.86 (t, J = 7.0 Hz, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 200.7, 164.4, 129.3, 129.2, 114.1, 56.0, 45.5, 25.7, 22.6, 13.7.
[M + H]+
[M + H]+ Calcd for C12H17O2 193.1223
[M + Na]+
[M + Na]+ Calcd for C12H16NaO2 215.1043
[M − H]−
[M − H]− Calcd for C12H15O2 191.1078
Elemental analysis
Anal. Calcd for C12H16O2: C, 74.97; H, 8.39.

Weigh it out

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

Names and synonyms

9 names
  • 1-Pentanone, 1-(4-methoxyphenyl)-
  • Valerophenone, 4′-methoxy-
  • 1-(4-Methoxyphenyl)-1-pentanone
  • p-Methoxyvalerophenone
  • 4′-Methoxyvalerophenone
  • Butyl p-methoxyphenyl ketone
  • NSC 406939
  • 4-Methoxyvalerophenone
  • 1-(4-Methoxyphenyl)pentan-1-one

Work with Butyl 4-methoxyphenyl ketone

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-(4-Methoxyphenyl)-1-butanone4160-51-481 % similar 4-Chloro-1-(4-methoxyphenyl)-1-butanone40877-19-869 % similar 4′-Methoxypropiophenone121-97-165 % similar 3-Chloro-1-(4-methoxyphenyl)propan-1-one35999-20-364 % similar 1-(4-Methylphenyl)-1-pentanone1671-77-863 % similar Valerophenone1009-14-962 % similar 1-(4-Chlorophenyl)-1-pentanone25017-08-761 % similar 1-(4-Hydroxyphenyl)-1-pentanone2589-71-161 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Isobutyl phenylacetate102-13-6 Benzyl isovalerate103-38-8 2-Phenylethyl isobutyrate103-48-0 2-Phenylethyl butanoate103-52-6 Butyl phenylacetate122-43-0 2-(4-Ethylphenyl)-2-methylpropanoic acid1247119-83-0 1,1-Dimethylethyl 4-methylbenzoate13756-42-8 Dimethylbenzylcarbinyl acetate151-05-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook