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Molecule
Guaifenesin
CAS: 93-14-1 · C10H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 93-14-1
- Molecular Formula
- C10H14O4
- Molecular Mass
- 198.22 g/mol
Identifiers
CAS Registry Number
93-14-1
SMILES
COc1ccccc1OCC(O)CO
InChI Key
HSRJKNPTNIJEKV-UHFFFAOYSA-N
InChI
InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3
Names and Synonyms
- Guaifenesin Synonym
- 1,2-Propanediol, 3-(2-methoxyphenoxy)- Synonym
- 1,2-Propanediol, 3-(o-methoxyphenoxy)- Synonym
- 3-(2-Methoxyphenoxy)-1,2-propanediol Synonym
- SL 90 Synonym
- Aeronesin Synonym
- Aresol Synonym
- Creson Synonym
- 1,2-Dihydroxy-3-(2-methoxyphenoxy)propane Synonym
- Dilyn Synonym
- Glycerin guaiacolate Synonym
- Glycerol guaiacolate Synonym
- Glycerol α-(o-methoxyphenyl)ether Synonym
- Glyceryl guaiacolate Synonym
- α-Glyceryl guaiacolate ether Synonym
- Glyceryl guaiacyl ether Synonym
- Glycotuss Synonym
- α-Glyceryl guaiacol ether Synonym
- Guaiacuran Synonym
- Guaiacurane Synonym
- Guaiacyl glyceryl ether Synonym
- Guaiamar Synonym
- Guaianesin Synonym
- Guaiphenesin Synonym
- Guaiphenesine Synonym
- Guajacuran Synonym
- Guayanesin Synonym
- 3-(o-Methoxyphenoxy)-1,2-propanediol Synonym
- o-Methoxyphenyl glyceryl ether Synonym
- Methphenoxydiol Synonym
- Myocaine Synonym
- Neuroton Synonym
- Neurotone Synonym
- Oresol Synonym
- Oreson Synonym
- Reorganin Synonym
- Respenyl Synonym
- Resyl Synonym
- Ritussin Synonym
- Guaiacol glyceryl ether Synonym
- Glycerylguaiacol Synonym
- Guaiacol glycerol ether Synonym
- Glyceryl guaiacolate ether Synonym
- Glycerol α-guaiacyl ether Synonym
- Glycerol α-(2-methoxyphenyl) ether Synonym
- XL 90 Synonym
- Myoscain Synonym
- Relaxil G Synonym
- Calmipan Synonym
- Tenntuss Synonym
- Tulyn Synonym
- Sirotol Synonym
- Guaiacol glycerin ether Synonym
- Guaifenesin Synonym
- Muskurelax Synonym
- Myocain Synonym
- Hytuss Synonym
- Miocurin Synonym
- Guanar Synonym
- My 301 Synonym
- Robitussin Synonym
- Glyceryl guaiacol ether Synonym
- Trecid Synonym
- Hustosil Synonym
- racemic-Guaifenesin Synonym
- Guaifenesine Synonym
- Tenntus Synonym
- Actifed C Synonym
- Equicol Synonym
- Colrex Expectorant Synonym
- Amonidren Synonym
- 2-G Synonym
- Glycodex Synonym
- NSC 62112 Synonym
- Organidin NR Synonym
- Mucinex Synonym
- Giafen Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.22 g/mol | CAS Common Chemistry |
| 198.21799999999996 g/mol | RDKit | |
| 198.218 g/mol | RDKit | |
| Canonical SMILES | OCC(O)COC=1C=CC=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HSRJKNPTNIJEKV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78.5-79 °C | CAS Common Chemistry |
| Name | Guaifenesin | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.92 Ų | RDKit |
| LogP | 0.4272000000000001 | RDKit |
| 0.4272 | RDKit | |
| Molar Refractivity | 51.58160000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 198.089208928 g/mol | RDKit |
| Boiling Point | 215 °C @ 19 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 198.22 g/mol. Edit any field — others recompute live.
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