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Acetylresorcinol
CAS: 102-29-4 | C8H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
102-29-4
Molecular Formula:
C8H8O3
Molecular Weight:
152.149 g/mol
Names and Synonyms:
Acetylresorcinol
1,3-Benzenediol, 1-acetate
Resorcinol, monoacetate
1,3-Benzenediol, monoacetate
Resorcinol, acetate
Acetylresorcinol
Euresol
m-Hydroxyphenyl acetate
Remonol
Resorcin acetate
Resorcin monoacetate
Resorcitate
3-Acetoxyphenol
3-(Acetyloxy)phenol
NSC 40511
Acetic acid 3-hydroxyphenyl ester
(3-Hydroxyphenyl) acetate
3-Hydroxyphenyl acetate
Identifiers:
SMILES:
CC(=O)Oc1cccc(O)c1
InChI:
InChI=1S/C8H8O3/c1-6(9)11-8-4-2-3-7(10)5-8/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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | cas-inchi | InChI=1S/C8H8O3/c1-6(9)11-8-4-2-3-7(10)5-8/h2-5,10H,1H3 | Legacy Database |
| cas-inchi-key | InChIKey=ZZPKZRHERLGEKA-UHFFFAOYSA-N | Legacy Database | |
| cas-name | Acetylresorcinol | Legacy Database | |
| molecular_mass | 152.15 g/mol | Legacy Database | |
| cas-boiling-point | 283 °C | Legacy Database | |
| cas-canonical-smile | O=C(OC=1C=CC=C(O)C1)C | Legacy Database | |
| LogP | 1.3175 | RDKit | |
| Molecular | Molecular Weight | 152.149 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.047344116 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 46.53 Ų | RDKit |
| Molar | Molar Refractivity | 39.41580000000002 | RDKit |
