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Molecule
2′-Methylacetophenone
CAS: 577-16-2 · C9H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 577-16-2
- Molecular Formula
- C9H10O
- Molecular Mass
- 134.18 g/mol
Identifiers
CAS Registry Number
577-16-2
SMILES
CC(=O)c1ccccc1C
InChI Key
YXWWHNCQZBVZPV-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O/c1-7-5-3-4-6-9(7)8(2)10/h3-6H,1-2H3
Names and Synonyms
- 2′-Methylacetophenone Systematic Name
- Ethanone, 1-(2-methylphenyl)- Synonym
- Acetophenone, 2′-methyl- Synonym
- Acetophenone, o-methyl- Synonym
- 1-(2-Methylphenyl)ethanone Synonym
- o-Methylacetophenone Synonym
- 2′-Methylacetophenone Synonym
- o-Acetyltoluene Synonym
- 2-Acetyltoluene Synonym
- Methyl 2-methylphenyl ketone Synonym
- 2-Methylphenyl methyl ketone Synonym
- Methyl o-tolyl ketone Synonym
- 1-(2-Tolyl)ethanone Synonym
- NSC 84233 Synonym
- 1-(o-Tolyl)ethanone Synonym
- 1-(2-Methylphenyl)ethan-1-one Synonym
- (o-Tolyl)ethan-1-one Synonym
- 1-(o-Tolyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.18 g/mol | CAS Common Chemistry |
| 134.17799999999997 g/mol | RDKit | |
| 134.178 g/mol | RDKit | |
| Boiling Point | 214 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O/c1-7-5-3-4-6-9(7)8(2)10/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YXWWHNCQZBVZPV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107-108 °C | CAS Common Chemistry |
| Name | 2′-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 |
| 2.1976 | RDKit | |
| Molar Refractivity | 41.183500000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 134.07316494 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
External Resources
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MW = 134.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O.
