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Molecule
1,3-Benzenediol, 1,3-Diacetate
CAS: 108-58-7 · C10H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 108-58-7
- Molecular Formula
- C10H10O4
- Molecular Mass
- 194.19 g/mol
Identifiers
CAS Registry Number
108-58-7
SMILES
CC(=O)Oc1cccc(OC(C)=O)c1
InChI Key
STOUHHBZBQBYHH-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O4/c1-7(11)13-9-4-3-5-10(6-9)14-8(2)12/h3-6H,1-2H3
Names and Synonyms
- 1,3-Benzenediol, 1,3-Diacetate Systematic Name
- 1,3-Benzenediol, 1,3-diacetate Synonym
- Resorcinol, diacetate Synonym
- 1,3-Benzenediol, diacetate Synonym
- 1,3-Dihydroxybenzene diacetate Synonym
- m-Phenylenediacetate Synonym
- 1,3-Diacetoxybenzene Synonym
- m-Dihydroxybenzene diacetate Synonym
- NSC 4885 Synonym
- m-Acetoxyphenyl acetate Synonym
- m-Diacetoxybenzene Synonym
- (3-Acetyloxyphenyl) acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.19 g/mol | CAS Common Chemistry |
| 194.18599999999998 g/mol | RDKit | |
| 194.186 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=CC(OC(=O)C)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O4/c1-7(11)13-9-4-3-5-10(6-9)14-8(2)12/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=STOUHHBZBQBYHH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145-146 °C | CAS Common Chemistry |
| Name | 1,3-Benzenediol, 1,3-diacetate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 1.5372 | RDKit |
| Molar Refractivity | 49.060000000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 194.0579088 g/mol | RDKit |
| Boiling Point | 266 °C @ 625 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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.
External Resources
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MW = 194.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O4.
