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3′-Methylacetophenone
CAS: 585-74-0 | C9H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
585-74-0
Molecular Formula:
C9H10O
Molecular Mass:
134.18 g/mol
Names and Synonyms:
3′-Methylacetophenone
Ethanone, 1-(3-methylphenyl)-
Acetophenone, 3′-methyl-
1-(3-Methylphenyl)ethanone
m-Methylacetophenone
3′-Methylacetophenone
1-Acetyl-3-methylbenzene
Methyl m-tolyl ketone
3-Methylphenyl methyl ketone
1-(3-Tolyl)ethanone
3-Acetyltoluene
NSC 46632
Methyl 3-methylphenyl ketone
1-m-Tolylethanone
3-Methyl-1-acetylbenzene
1-(3-Methylphenyl)ethan-1-one
(m-Tolyl)ethan-1-one
1-(m-Tolyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1cccc(C)c1
InChI:
InChI=1S/C9H10O/c1-7-4-3-5-9(6-7)8(2)10/h3-6H,1-2H3
Key Properties
Boiling Point
220 °C
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 | 134.18 g/mol | CAS Common Chemistry |
| 134.17799999999997 g/mol | RDKit | |
| 134.07316494 g/mol | RDKit | |
| Boiling Point | 220 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=CC(=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O/c1-7-4-3-5-9(6-7)8(2)10/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FSPSELPMWGWDRY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3′-Methylacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.1976200000000006 | RDKit |
| Molar Refractivity | 41.183500000000016 | RDKit |
