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P-Methylacetophenone
CAS: 122-00-9 | C9H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
122-00-9
Molecular Formula:
C9H10O
Molecular Weight:
134.17799999999997 g/mol
Names and Synonyms:
P-Methylacetophenone
Acetophenone, 4′-methyl-
Ethanone, 1-(4-methylphenyl)-
1-(p-Tolyl)ethan-1-one
4-Methyl-1-acetylbenzene
4-Methylhypnone
NSC 9401
1-(4-Tolyl)ethanone
4-Acetyltoluene
1-(4-Methylphenyl)-1-ethanone
1-p-Tolylethanone
Methyl 4-methylphenyl ketone
p-Tolyl methyl ketone
4-Methylphenyl methyl ketone
1-Acetyl-4-methylbenzene
Methyl p-tolyl ketone
4′-Methylacetophenone
p-Methylacetophenone
Melilotal
p-Acetyltoluene
1-(4-Methylphenyl)ethanone
Identifiers:
SMILES:
CC(=O)c1ccc(C)cc1
InChI:
InChI=1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 134.18 g/mol | Legacy Database |
| density | 1.01 g/cm³ | Legacy Database |
| cas-boiling-point | 226 °C None | Legacy Database |
| cas-canonical-smile | O=C(C1=CC=C(C=C1)C)C None | Legacy Database |
| cas-density | 1.0051 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GNKZMNRKLCTJAY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 28 °C None | Legacy Database |
| cas-name | p-Methylacetophenone None | Legacy Database |
| LogP | 2.1976200000000006 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.17799999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.07316494 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.183500000000016 | RDKit |
