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Piceol
CAS: 99-93-4 | C8H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99-93-4
Molecular Formula:
C8H8O2
Molecular Weight:
136.14999999999998 g/mol
Names and Synonyms:
Piceol
NSC 3698
4-Hydroxyphenylethanone
4-Acetophenol
Methyl 4-hydroxyphenyl ketone
1-(4-Hydroxyphenyl)-1-ethanone
p-Acetophenol
4-Hydroxyphenyl methyl ketone
4′-Hydroxyacetophenone
p-Acetylphenol
p-Hydroxyphenyl methyl ketone
p-Hydroxyacetophenone
Methyl p-hydroxyphenyl ketone
Piceol
4-Acetylphenol
1-(4-Hydroxyphenyl)ethanone
Acetophenone, p-hydroxy-
Acetophenone, 4′-hydroxy-
Ethanone, 1-(4-hydroxyphenyl)-
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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 136.15 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Piceol None | Legacy Database |
| cas-boiling-point | 147-148 °C None | Legacy Database |
| cas-canonical-smile | O=C(C1=CC=C(O)C=C1)C None | Legacy Database |
| cas-inchi | InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=TXFPEBPIARQUIG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 109.5 °C None | Legacy Database |
| cas-name | 4′-Hydroxyacetophenone None | Legacy Database |
| wikipedia-name | Piceol None | Legacy Database |
| LogP | 1.5948 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 136.14999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 136.052429496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.111300000000014 | RDKit |
