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Guacetisal
CAS: 55482-89-8 | C16H14O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55482-89-8
Molecular Formula:
C16H14O5
Molecular Mass:
286.28 g/mol
Names and Synonyms:
Guacetisal
Benzoic acid, 2-(acetyloxy)-, 2-methoxyphenyl ester
Acetylsalicylic acid guaiacol ester
Broncaspin
Guacetisal
Guacetisalum
2-Methoxyphenyl O-acetylsalicylate
Guaiaspir
2-Methoxyphenyl 2-acetoxybenzoate
Identifiers:
SMILES:
COc1ccccc1OC(=O)c1ccccc1OC(C)=O
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
Key Properties
Melting Point
71-73 °C @ Solvent: Ethanol
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 | 286.28 g/mol | CAS Common Chemistry |
| 286.283 g/mol | RDKit | |
| 286.084123548 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 |
| LogP | 2.8397000000000006 | RDKit |
| Molar Refractivity | 75.70350000000003 | RDKit |
