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Molecule
Acetylresorcinol
CAS: 102-29-4 · C8H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 102-29-4
- Molecular Formula
- C8H8O3
- Molecular Mass
- 152.15 g/mol
Identifiers
CAS Registry Number
102-29-4
SMILES
CC(=O)Oc1cccc(O)c1
InChI Key
ZZPKZRHERLGEKA-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O3/c1-6(9)11-8-4-2-3-7(10)5-8/h2-5,10H,1H3
Names and Synonyms
- Acetylresorcinol Synonym
- 1,3-Benzenediol, 1-acetate Synonym
- Resorcinol, monoacetate Synonym
- 1,3-Benzenediol, monoacetate Synonym
- Resorcinol, acetate Synonym
- Acetylresorcinol Synonym
- Euresol Synonym
- m-Hydroxyphenyl acetate Synonym
- Remonol Synonym
- Resorcin acetate Synonym
- Resorcin monoacetate Synonym
- Resorcitate Synonym
- 3-Acetoxyphenol Synonym
- 3-(Acetyloxy)phenol Synonym
- NSC 40511 Synonym
- Acetic acid 3-hydroxyphenyl ester Synonym
- (3-Hydroxyphenyl) acetate Synonym
- 3-Hydroxyphenyl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.15 g/mol | CAS Common Chemistry |
| 152.149 g/mol | RDKit | |
| Boiling Point | 283 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC=1C=CC=C(O)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O3/c1-6(9)11-8-4-2-3-7(10)5-8/h2-5,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZZPKZRHERLGEKA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acetylresorcinol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.3175 | RDKit |
| Molar Refractivity | 39.41580000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 152.047344116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 152.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O3.
