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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 Weight:
134.17799999999997 g/mol
Names and Synonyms:
3′-Methylacetophenone
1-(m-Tolyl)ethan-1-one
(m-Tolyl)ethan-1-one
1-(3-Methylphenyl)ethan-1-one
3-Methyl-1-acetylbenzene
1-m-Tolylethanone
Methyl 3-methylphenyl ketone
NSC 46632
3-Acetyltoluene
1-(3-Tolyl)ethanone
3-Methylphenyl methyl ketone
Methyl m-tolyl ketone
1-Acetyl-3-methylbenzene
3′-Methylacetophenone
m-Methylacetophenone
1-(3-Methylphenyl)ethanone
Acetophenone, 3′-methyl-
Ethanone, 1-(3-methylphenyl)-
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
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 | 220 °C None | Legacy Database |
| cas-canonical-smile | O=C(C1=CC=CC(=C1)C)C None | Legacy Database |
| cas-inchi | InChI=1S/C9H10O/c1-7-4-3-5-9(6-7)8(2)10/h3-6H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=FSPSELPMWGWDRY-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3′-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 |
