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Molecule
2′-Hydroxy-5′-Methylacetophenone
CAS: 1450-72-2 · C9H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1450-72-2
- Molecular Formula
- C9H10O2
- Molecular Mass
- 150.18 g/mol
Identifiers
CAS Registry Number
1450-72-2
SMILES
CC(=O)c1cc(C)ccc1O
InChI Key
YNPDFBFVMJNGKZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O2/c1-6-3-4-9(11)8(5-6)7(2)10/h3-5,11H,1-2H3
Names and Synonyms
- 2′-Hydroxy-5′-Methylacetophenone Systematic Name
- Ethanone, 1-(2-hydroxy-5-methylphenyl)- Synonym
- Acetophenone, 2′-hydroxy-5′-methyl- Synonym
- 1-(2-Hydroxy-5-methylphenyl)ethanone Synonym
- 2′-Hydroxy-5′-methylacetophenone Synonym
- 2-Acetyl-4-methylphenol Synonym
- o-Acetyl-p-cresol Synonym
- 5′-Methyl-2′-hydroxyacetophenone Synonym
- NSC 26458 Synonym
- NSC 63363 Synonym
- 1-(2-Hydroxy-5-methylphenyl)ethan-1-one 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 | |
| Boiling Point | 210 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC(=CC=C1O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O2/c1-6-3-4-9(11)8(5-6)7(2)10/h3-5,11H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YNPDFBFVMJNGKZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50 °C | CAS Common Chemistry |
| Name | 2′-Hydroxy-5′-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 | 1.9032199999999997 | 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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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 150.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O2.
