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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
Names and Synonyms:
Piceol
Ethanone, 1-(4-hydroxyphenyl)-
Acetophenone, 4′-hydroxy-
Acetophenone, p-hydroxy-
1-(4-Hydroxyphenyl)ethanone
4-Acetylphenol
Piceol
Methyl p-hydroxyphenyl ketone
p-Hydroxyacetophenone
p-Hydroxyphenyl methyl ketone
p-Acetylphenol
4′-Hydroxyacetophenone
4-Hydroxyphenyl methyl ketone
p-Acetophenol
1-(4-Hydroxyphenyl)-1-ethanone
Methyl 4-hydroxyphenyl ketone
4-Acetophenol
4-Hydroxyphenylethanone
NSC 3698
Identifiers:
SMILES:
CC(=O)c1ccc(O)cc1
InChI:
InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3
Key Properties
Boiling Point
147-148 °C
CAS Common Chemistry
Melting Point
109.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.15 g/mol | CAS Common Chemistry |
| 136.14999999999998 g/mol | RDKit | |
| 136.052429496 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 |
| Piceol | 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 | RDKit |
