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Molecule
Piceol
CAS: 99-93-4 · C8H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99-93-4
- Molecular Formula
- C8H8O2
- Molecular Mass
- 136.15 g/mol
Identifiers
CAS Registry Number
99-93-4
SMILES
CC(=O)c1ccc(O)cc1
InChI Key
TXFPEBPIARQUIG-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3
Names and Synonyms
- Piceol Common Name
- Ethanone, 1-(4-hydroxyphenyl)- Synonym
- Acetophenone, 4′-hydroxy- Synonym
- Acetophenone, p-hydroxy- Synonym
- 1-(4-Hydroxyphenyl)ethanone Synonym
- 4-Acetylphenol Synonym
- Piceol Synonym
- Methyl p-hydroxyphenyl ketone Synonym
- p-Hydroxyacetophenone Synonym
- p-Hydroxyphenyl methyl ketone Synonym
- p-Acetylphenol Synonym
- 4′-Hydroxyacetophenone Synonym
- 4-Hydroxyphenyl methyl ketone Synonym
- p-Acetophenol Synonym
- 1-(4-Hydroxyphenyl)-1-ethanone Synonym
- Methyl 4-hydroxyphenyl ketone Synonym
- 4-Acetophenol Synonym
- 4-Hydroxyphenylethanone Synonym
- NSC 3698 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.15 g/mol | CAS Common Chemistry |
| 136.14999999999998 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Piceol | CAS Common Chemistry |
| Boiling Point | 147-148 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(O)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TXFPEBPIARQUIG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109.5 °C | CAS Common Chemistry |
| Name | 4′-Hydroxyacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.5948 | RDKit |
| Molar Refractivity | 38.111300000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 136.052429496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 136.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O2.
