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Phenol, 2-Methoxy-, Carbonate (2:1)
CAS: 553-17-3 | C15H14O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
553-17-3
Molecular Formula:
C15H14O5
Molecular Mass:
274.27 g/mol
Names and Synonyms:
Phenol, 2-Methoxy-, Carbonate (2:1)
Phenol, 2-methoxy-, carbonate (2:1)
Carbonic acid, bis(o-methoxyphenyl) ester
Guaiacol carbonate
Phenol, o-methoxy-, carbonate
Bis-o-methoxyphenyl carbonate
Carbonic acid bis(2-methoxyphenyl) ester
Duotal
Guaiacol carbonic acid neutral ester
Di-o-methoxyphenyl carbonate
Tussophob
Bis(2-methoxyphenyl) carbonate
Carbonic acid guiacol ether
Diguaiacyl carbonate
NSC 37138
NSC 3798
Identifiers:
SMILES:
COc1ccccc1OC(=O)Oc1ccccc1OC
InChI:
InChI=1S/C15H14O5/c1-17-11-7-3-5-9-13(11)19-15(16)20-14-10-6-4-8-12(14)18-2/h3-10H,1-2H3
Key Properties
Melting Point
89 °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 | 274.27 g/mol | CAS Common Chemistry |
| 274.272 g/mol | RDKit | |
| 274.08412354800004 g/mol | RDKit | |
| Canonical SMILES | O=C(OC=1C=CC=CC1OC)OC=2C=CC=CC2OC | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O5/c1-17-11-7-3-5-9-13(11)19-15(16)20-14-10-6-4-8-12(14)18-2/h3-10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ORUJFMPWKPVXLZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89 °C | CAS Common Chemistry |
| Name | Phenol, 2-methoxy-, carbonate (2:1) | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 53.99000000000001 Ų | RDKit |
| LogP | 3.281600000000002 | RDKit |
| Molar Refractivity | 72.64000000000004 | RDKit |
