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Molecule
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
Identifiers
CAS Registry Number
52589-39-6
SMILES
COC(=O)COc1ccc(C)cc1OCC(=O)OC
InChI Key
INCGXCFQGBLZHB-UHFFFAOYSA-N
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
Names and Synonyms
- 1,1′-Dimethyl 2,2′-[(4-Methyl-1,2-Phenylene)Bis(Oxy)]Bis[Acetate] Synonym
- Acetic acid, 2,2′-[(4-methyl-1,2-phenylene)bis(oxy)]bis-, 1,1′-dimethyl ester Synonym
- Acetic acid, 2,2′-[(4-methyl-1,2-phenylene)bis(oxy)]bis-, dimethyl ester Synonym
- 1,1′-Dimethyl 2,2′-[(4-methyl-1,2-phenylene)bis(oxy)]bis[acetate] Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.27 g/mol | CAS Common Chemistry |
| 268.265 g/mol | RDKit | |
| 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 |
| 1.0986 | RDKit | |
| Molar Refractivity | 66.20100000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 268.094688232 g/mol | RDKit |
| Boiling Point | 120 °C @ 98 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 268.27 g/mol. Edit any field — others recompute live.
