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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
Names and Synonyms:
Guaifenesin
1,2-Propanediol, 3-(2-methoxyphenoxy)-
1,2-Propanediol, 3-(o-methoxyphenoxy)-
3-(2-Methoxyphenoxy)-1,2-propanediol
SL 90
Aeronesin
Aresol
Creson
1,2-Dihydroxy-3-(2-methoxyphenoxy)propane
Dilyn
Glycerin guaiacolate
Glycerol guaiacolate
Glycerol α-(o-methoxyphenyl)ether
Glyceryl guaiacolate
α-Glyceryl guaiacolate ether
Glyceryl guaiacyl ether
Glycotuss
α-Glyceryl guaiacol ether
Guaiacuran
Guaiacurane
Guaiacyl glyceryl ether
Guaiamar
Guaianesin
Guaiphenesin
Guaiphenesine
Guajacuran
Guayanesin
3-(o-Methoxyphenoxy)-1,2-propanediol
o-Methoxyphenyl glyceryl ether
Methphenoxydiol
Myocaine
Neuroton
Neurotone
Oresol
Oreson
Reorganin
Respenyl
Resyl
Ritussin
Guaiacol glyceryl ether
Glycerylguaiacol
Guaiacol glycerol ether
Glyceryl guaiacolate ether
Glycerol α-guaiacyl ether
Glycerol α-(2-methoxyphenyl) ether
XL 90
Myoscain
Relaxil G
Calmipan
Tenntuss
Tulyn
Sirotol
Guaiacol glycerin ether
Guaifenesin
Muskurelax
Myocain
Hytuss
Miocurin
Guanar
My 301
Robitussin
Glyceryl guaiacol ether
Trecid
Hustosil
racemic-Guaifenesin
Guaifenesine
Tenntus
Actifed C
Equicol
Colrex Expectorant
Amonidren
2-G
Glycodex
NSC 62112
Organidin NR
Mucinex
Giafen
Identifiers:
SMILES:
COc1ccccc1OCC(O)CO
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
Key Properties
Boiling Point
215 °C @ Press: 19 Torr
CAS Common Chemistry
Melting Point
78.5-79 °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 | 198.22 g/mol | CAS Common Chemistry |
| 198.21799999999996 g/mol | RDKit | |
| 198.089208928 g/mol | RDKit | |
| Boiling Point | 215 °C @ Press: 19 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 51.58160000000003 | RDKit |
