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1,3-Benzenediol, 1,3-Diacetate
CAS: 108-58-7 | C10H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-58-7
Molecular Formula:
C10H10O4
Molecular Mass:
194.19 g/mol
Names and Synonyms:
1,3-Benzenediol, 1,3-Diacetate
1,3-Benzenediol, 1,3-diacetate
Resorcinol, diacetate
1,3-Benzenediol, diacetate
1,3-Dihydroxybenzene diacetate
m-Phenylenediacetate
1,3-Diacetoxybenzene
m-Dihydroxybenzene diacetate
NSC 4885
m-Acetoxyphenyl acetate
m-Diacetoxybenzene
(3-Acetyloxyphenyl) acetate
Identifiers:
SMILES:
CC(=O)Oc1cccc(OC(C)=O)c1
InChI:
InChI=1S/C10H10O4/c1-7(11)13-9-4-3-5-10(6-9)14-8(2)12/h3-6H,1-2H3
Key Properties
Boiling Point
266 °C @ Press: 625 Torr
CAS Common Chemistry
Melting Point
145-146 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.19 g/mol | CAS Common Chemistry |
| 194.18599999999998 g/mol | RDKit | |
| 194.0579088 g/mol | RDKit | |
| Boiling Point | 266 °C @ Press: 625 Torr | CAS Common Chemistry |
| 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 | RDKit |
