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Molecule
4′-Hydroxy-3′-Methylacetophenone
CAS: 876-02-8 · C9H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 876-02-8
- Molecular Formula
- C9H10O2
- Molecular Mass
- 150.18 g/mol
Identifiers
CAS Registry Number
876-02-8
SMILES
CC(=O)c1ccc(O)c(C)c1
InChI Key
LXBHHIZIQVZGFN-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O2/c1-6-5-8(7(2)10)3-4-9(6)11/h3-5,11H,1-2H3
Names and Synonyms
- 4′-Hydroxy-3′-Methylacetophenone Systematic Name
- Ethanone, 1-(4-hydroxy-3-methylphenyl)- Synonym
- Acetophenone, 4′-hydroxy-3′-methyl- Synonym
- 1-(4-Hydroxy-3-methylphenyl)ethanone Synonym
- 4′-Hydroxy-3′-methylacetophenone Synonym
- 3′-Methyl-4′-hydroxyacetophenone Synonym
- 4-Acetyl-2-methylphenol Synonym
- 2-Methyl-4-acetylphenol Synonym
- 1-(3-Methyl-4-hydroxyphenyl)ethanone Synonym
- NSC 63365 Synonym
- 4-Hydroxyl-3-methyl acetophenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.18 g/mol | CAS Common Chemistry |
| 150.17699999999996 g/mol | RDKit | |
| 150.177 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(O)C(=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O2/c1-6-5-8(7(2)10)3-4-9(6)11/h3-5,11H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LXBHHIZIQVZGFN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103 °C | CAS Common Chemistry |
| Name | 4′-Hydroxy-3′-methylacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.90322 | RDKit |
| 1.9032 | RDKit | |
| Molar Refractivity | 42.84830000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 150.06807956 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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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 150.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O2.
