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Molecule
2′-Hydroxy-4′,5′-Dimethylacetophenone
CAS: 36436-65-4 · C10H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 36436-65-4
- Molecular Formula
- C10H12O2
- Molecular Mass
- 164.20 g/mol
Identifiers
CAS Registry Number
36436-65-4
SMILES
CC(=O)c1cc(C)c(C)cc1O
InChI Key
YXVSURZEXVMUAM-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-6-4-9(8(3)11)10(12)5-7(6)2/h4-5,12H,1-3H3
Names and Synonyms
- 2′-Hydroxy-4′,5′-Dimethylacetophenone Systematic Name
- Ethanone, 1-(2-hydroxy-4,5-dimethylphenyl)- Synonym
- Acetophenone, 2′-hydroxy-4′,5′-dimethyl- Synonym
- 1-(2-Hydroxy-4,5-dimethylphenyl)ethanone Synonym
- 2′-Hydroxy-4′,5′-dimethylacetophenone Synonym
- 4′,5′-Dimethyl-2′-hydroxyacetophenone Synonym
- 2-Acetyl-4,5-dimethylphenol Synonym
- 4,5-Dimethyl-2-hydroxyacetophenone Synonym
- 1-(4,5-Dimethyl-2-hydroxyphenyl)ethanone Synonym
- 1-(2-Hydroxy-4,5-dimethylphenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.20 g/mol | CAS Common Chemistry |
| 164.20399999999998 g/mol | RDKit | |
| 164.204 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=C(C(=CC1O)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-6-4-9(8(3)11)10(12)5-7(6)2/h4-5,12H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YXVSURZEXVMUAM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71 °C | CAS Common Chemistry |
| Name | 2′-Hydroxy-4′,5′-dimethylacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.2116400000000005 | RDKit |
| 2.2116 | RDKit | |
| Molar Refractivity | 47.585300000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 164.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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 = 164.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O2.
