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Molecule
Phenol, 2-Methoxy-, Carbonate (2:1)
CAS: 553-17-3 · C15H14O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 553-17-3
- Molecular Formula
- C15H14O5
- Molecular Mass
- 274.27 g/mol
Identifiers
CAS Registry Number
553-17-3
SMILES
COc1ccccc1OC(=O)Oc1ccccc1OC
InChI Key
ORUJFMPWKPVXLZ-UHFFFAOYSA-N
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
Names and Synonyms
- Phenol, 2-Methoxy-, Carbonate (2:1) Systematic Name
- Phenol, 2-methoxy-, carbonate (2:1) Synonym
- Carbonic acid, bis(o-methoxyphenyl) ester Synonym
- Guaiacol carbonate Synonym
- Phenol, o-methoxy-, carbonate Synonym
- Bis-o-methoxyphenyl carbonate Synonym
- Carbonic acid bis(2-methoxyphenyl) ester Synonym
- Duotal Synonym
- Guaiacol carbonic acid neutral ester Synonym
- Di-o-methoxyphenyl carbonate Synonym
- Tussophob Synonym
- Bis(2-methoxyphenyl) carbonate Synonym
- Carbonic acid guiacol ether Synonym
- Diguaiacyl carbonate Synonym
- NSC 37138 Synonym
- NSC 3798 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.27 g/mol | CAS Common Chemistry |
| 274.272 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 |
| 53.99 Ų | RDKit | |
| LogP | 3.281600000000002 | RDKit |
| 3.2816 | RDKit | |
| Molar Refractivity | 72.64000000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 274.08412354800004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 274.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O5.
