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1,1′-Dimethyl 2,2′-[(4-Methyl-1,2-Phenylene)Bis(Oxy)]Bis[Acetate]
CAS: 52589-39-6 | C13H16O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52589-39-6
Molecular Formula:
C13H16O6
Molecular Mass:
268.27 g/mol
Names and Synonyms:
1,1′-Dimethyl 2,2′-[(4-Methyl-1,2-Phenylene)Bis(Oxy)]Bis[Acetate]
Acetic acid, 2,2′-[(4-methyl-1,2-phenylene)bis(oxy)]bis-, 1,1′-dimethyl ester
Acetic acid, 2,2′-[(4-methyl-1,2-phenylene)bis(oxy)]bis-, dimethyl ester
1,1′-Dimethyl 2,2′-[(4-methyl-1,2-phenylene)bis(oxy)]bis[acetate]
Identifiers:
SMILES:
COC(=O)COc1ccc(C)cc1OCC(=O)OC
InChI:
InChI=1S/C13H16O6/c1-9-4-5-10(18-7-12(14)16-2)11(6-9)19-8-13(15)17-3/h4-6H,7-8H2,1-3H3
Key Properties
Boiling Point
120 °C @ Press: 98 Torr
CAS Common Chemistry
Melting Point
39-41 °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 | 268.27 g/mol | CAS Common Chemistry |
| 268.265 g/mol | RDKit | |
| 268.094688232 g/mol | RDKit | |
| Boiling Point | 120 °C @ Press: 98 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)COC1=CC=C(C=C1OCC(=O)OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H16O6/c1-9-4-5-10(18-7-12(14)16-2)11(6-9)19-8-13(15)17-3/h4-6H,7-8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=INCGXCFQGBLZHB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39-41 °C | CAS Common Chemistry |
| Name | 1,1′-Dimethyl 2,2′-[(4-methyl-1,2-phenylene)bis(oxy)]bis[acetate] | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.06 Ų | RDKit |
| LogP | 1.0986199999999997 | RDKit |
| Molar Refractivity | 66.20100000000004 | RDKit |
