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2′-Methylacetophenone
CAS: 577-16-2 | C9H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
577-16-2
Molecular Formula:
C9H10O
Molecular Weight:
134.17799999999997 g/mol
Names and Synonyms:
2′-Methylacetophenone
1-(o-Tolyl)ethan-1-one
(o-Tolyl)ethan-1-one
1-(2-Methylphenyl)ethan-1-one
1-(o-Tolyl)ethanone
NSC 84233
1-(2-Tolyl)ethanone
Methyl o-tolyl ketone
2-Methylphenyl methyl ketone
Methyl 2-methylphenyl ketone
2-Acetyltoluene
o-Acetyltoluene
2′-Methylacetophenone
o-Methylacetophenone
1-(2-Methylphenyl)ethanone
Acetophenone, o-methyl-
Acetophenone, 2′-methyl-
Ethanone, 1-(2-methylphenyl)-
Identifiers:
SMILES:
CC(=O)c1ccccc1C
InChI:
InChI=1S/C9H10O/c1-7-5-3-4-6-9(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 |
| cas-boiling-point | 214 °C None | Legacy Database |
| cas-canonical-smile | O=C(C=1C=CC=CC1C)C None | Legacy Database |
| cas-inchi | InChI=1S/C9H10O/c1-7-5-3-4-6-9(7)8(2)10/h3-6H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=YXWWHNCQZBVZPV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 107-108 °C None | Legacy Database |
| cas-name | 2′-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 |
