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1,2,4-Triacetoxybenzene
CAS: 613-03-6 | C12H12O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
613-03-6
Molecular Formula:
C12H12O6
Molecular Mass:
252.22 g/mol
Names and Synonyms:
1,2,4-Triacetoxybenzene
1,2,4-Benzenetriol, 1,2,4-triacetate
1,2,4-Benzenetriol, triacetate
2-Hydroxyhydroquinone triacetate
Hydroxyhydroquinone triacetate
1,2,4-Triacetoxybenzene
Pyrogallol A
1,2,4-Tris(acetoxy)benzene
NSC 2149
2,5-Bis(acetyloxy)phenyl acetate
2,4-Bis(acetyloxy)phenyl acetate
(3,4-Diacetyloxyphenyl) acetate
Identifiers:
SMILES:
CC(=O)Oc1ccc(OC(C)=O)c(OC(C)=O)c1
InChI:
InChI=1S/C12H12O6/c1-7(13)16-10-4-5-11(17-8(2)14)12(6-10)18-9(3)15/h4-6H,1-3H3
Key Properties
Boiling Point
300 °C
CAS Common Chemistry
Melting Point
99 °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 | 252.22 g/mol | CAS Common Chemistry |
| 252.22199999999995 g/mol | RDKit | |
| 252.063388104 g/mol | RDKit | |
| Boiling Point | 300 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1=CC=C(OC(=O)C)C(OC(=O)C)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H12O6/c1-7(13)16-10-4-5-11(17-8(2)14)12(6-10)18-9(3)15/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AESFGSJWSUZRGW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99 °C | CAS Common Chemistry |
| Name | 1,2,4-Triacetoxybenzene | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.9 Ų | RDKit |
| LogP | 1.4625 | RDKit |
| Molar Refractivity | 60.36900000000003 | RDKit |
