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4′-Hydroxy-3′-Methylacetophenone
CAS: 876-02-8 | C9H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
876-02-8
Molecular Formula:
C9H10O2
Molecular Weight:
150.17699999999996 g/mol
Names and Synonyms:
4′-Hydroxy-3′-Methylacetophenone
4-Hydroxyl-3-methyl acetophenone
NSC 63365
1-(3-Methyl-4-hydroxyphenyl)ethanone
2-Methyl-4-acetylphenol
4-Acetyl-2-methylphenol
3′-Methyl-4′-hydroxyacetophenone
4′-Hydroxy-3′-methylacetophenone
1-(4-Hydroxy-3-methylphenyl)ethanone
Acetophenone, 4′-hydroxy-3′-methyl-
Ethanone, 1-(4-hydroxy-3-methylphenyl)-
Identifiers:
SMILES:
CC(=O)c1ccc(O)c(C)c1
InChI:
InChI=1S/C9H10O2/c1-6-5-8(7(2)10)3-4-9(6)11/h3-5,11H,1-2H3
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 | 150.18 g/mol | Legacy Database |
| cas-canonical-smile | O=C(C1=CC=C(O)C(=C1)C)C None | Legacy Database |
| cas-inchi | InChI=1S/C9H10O2/c1-6-5-8(7(2)10)3-4-9(6)11/h3-5,11H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LXBHHIZIQVZGFN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 103 °C None | Legacy Database |
| cas-name | 4′-Hydroxy-3′-methylacetophenone None | Legacy Database |
| LogP | 1.90322 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 150.17699999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 150.06807956 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 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 | 42.84830000000002 | RDKit |
