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Molecule
Guacetisal
CAS: 55482-89-8 · C16H14O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55482-89-8
- Molecular Formula
- C16H14O5
- Molecular Mass
- 286.28 g/mol
Identifiers
CAS Registry Number
55482-89-8
SMILES
COc1ccccc1OC(=O)c1ccccc1OC(C)=O
InChI Key
HSJFYRYGGKLQBT-UHFFFAOYSA-N
InChI
InChI=1S/C16H14O5/c1-11(17)20-13-8-4-3-7-12(13)16(18)21-15-10-6-5-9-14(15)19-2/h3-10H,1-2H3
Names and Synonyms
- Guacetisal Common Name
- Benzoic acid, 2-(acetyloxy)-, 2-methoxyphenyl ester Synonym
- Acetylsalicylic acid guaiacol ester Synonym
- Broncaspin Synonym
- Guacetisal Synonym
- Guacetisalum Synonym
- 2-Methoxyphenyl O-acetylsalicylate Synonym
- Guaiaspir Synonym
- 2-Methoxyphenyl 2-acetoxybenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.28 g/mol | CAS Common Chemistry |
| 286.283 g/mol | RDKit | |
| Canonical SMILES | O=C(OC=1C=CC=CC1OC)C=2C=CC=CC2OC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H14O5/c1-11(17)20-13-8-4-3-7-12(13)16(18)21-15-10-6-5-9-14(15)19-2/h3-10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HSJFYRYGGKLQBT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71-73 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Guacetisal | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 61.830000000000005 Ų | RDKit |
| 61.83 Ų | RDKit | |
| LogP | 2.8397000000000006 | RDKit |
| 2.8397 | RDKit | |
| Molar Refractivity | 75.70350000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 286.084123548 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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.
External Resources
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MW = 286.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H14O5.
