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1,4-Diacetoxybenzene
CAS: 1205-91-0 | C10H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1205-91-0
Molecular Formula:
C10H10O4
Molecular Mass:
194.19 g/mol
Names and Synonyms:
1,4-Diacetoxybenzene
1,4-Benzenediol, 1,4-diacetate
Hydroquinone, diacetate
1,4-Benzenediol, diacetate
1,4-Diacetoxybenzene
p-Acetoxyphenyl acetate
p-Phenylene diacetate
4-Acetoxyphenyl acetate
1,4-Hydroquinone diacetate
p-Dihydroxybenzene diacetate
NSC 9277
Benzene-1,4-diacetate
p-Diacetoxybenzene
(4-Acetyloxyphenyl) acetate
Phenol, 4-[(1-methylethenyl)oxy]-, 1-acetate
Identifiers:
SMILES:
CC(=O)Oc1ccc(OC(C)=O)cc1
InChI:
InChI=1S/C10H10O4/c1-7(11)13-9-3-5-10(6-4-9)14-8(2)12/h3-6H,1-2H3
Key Properties
Melting Point
123.5 °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 | |
| Canonical SMILES | O=C(OC1=CC=C(OC(=O)C)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O4/c1-7(11)13-9-3-5-10(6-4-9)14-8(2)12/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AKOGNYJNGMLDOA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 123.5 °C | CAS Common Chemistry |
| Name | 1,4-Diacetoxybenzene | 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 |
