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1-(4-Methylphenyl)-1-Butanone
CAS: 4160-52-5 | C11H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4160-52-5
Molecular Formula:
C11H14O
Molecular Mass:
162.23 g/mol
Names and Synonyms:
1-(4-Methylphenyl)-1-Butanone
1-Butanone, 1-(4-methylphenyl)-
Butyrophenone, 4′-methyl-
1-(4-Methylphenyl)-1-butanone
p-Methylbutyrophenone
4′-Methylbutyrophenone
p-Tolyl propyl ketone
NSC 163487
1-Butyryl-4-methylbenzene
1-(p-Tolyl)butan-1-one
4-Methylbutyrophenone
Identifiers:
SMILES:
CCCC(=O)c1ccc(C)cc1
InChI:
InChI=1S/C11H14O/c1-3-4-11(12)10-7-5-9(2)6-8-10/h5-8H,3-4H2,1-2H3
Key Properties
Boiling Point
251.5 °C
CAS Common Chemistry
Melting Point
12 °C
CAS Common Chemistry
Density
0.97 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.23 g/mol | CAS Common Chemistry |
| 162.23199999999997 g/mol | RDKit | |
| 162.104465068 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9745 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 251.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(C=C1)C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O/c1-3-4-11(12)10-7-5-9(2)6-8-10/h5-8H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CIYAESDXUTVTAL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 12 °C | CAS Common Chemistry |
| Name | 1-(4-Methylphenyl)-1-butanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.9778200000000012 | RDKit |
| Molar Refractivity | 50.41750000000003 | RDKit |
