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Molecule
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 Mass
- 134.18 g/mol
Identifiers
CAS Registry Number
122-00-9
SMILES
CC(=O)c1ccc(C)cc1
InChI Key
GNKZMNRKLCTJAY-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3
Names and Synonyms
- P-Methylacetophenone Common Name
- Ethanone, 1-(4-methylphenyl)- Synonym
- Acetophenone, 4′-methyl- Synonym
- 1-(4-Methylphenyl)ethanone Synonym
- p-Acetyltoluene Synonym
- Melilotal Synonym
- p-Methylacetophenone Synonym
- 4′-Methylacetophenone Synonym
- Methyl p-tolyl ketone Synonym
- 1-Acetyl-4-methylbenzene Synonym
- 4-Methylphenyl methyl ketone Synonym
- p-Tolyl methyl ketone Synonym
- Methyl 4-methylphenyl ketone Synonym
- 1-p-Tolylethanone Synonym
- 1-(4-Methylphenyl)-1-ethanone Synonym
- 4-Acetyltoluene Synonym
- 1-(4-Tolyl)ethanone Synonym
- NSC 9401 Synonym
- 4-Methylhypnone Synonym
- 4-Methyl-1-acetylbenzene Synonym
- 1-(p-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 | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0051 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 226 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(C=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GNKZMNRKLCTJAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 28 °C | CAS Common Chemistry |
| Name | p-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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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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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Quick conversion
MW = 134.18 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O.
