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Salbutamol
CAS: 18559-94-9 | C13H21NO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
18559-94-9
Molecular Formula:
C13H21NO3
Molecular Mass:
239.32 g/mol
Names and Synonyms:
Salbutamol
1,3-Benzenedimethanol, α1-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-
m-Xylene-α,α′-diol, α1-[(tert-butylamino)methyl]-4-hydroxy-
α1-[[(1,1-Dimethylethyl)amino]methyl]-4-hydroxy-1,3-benzenedimethanol
α1-tert-Butylaminomethyl-4-hydroxy-m-xylene-α1,α3-diol
Salbutamol
AH 3365
1-(tert-Butylaminomethyl)-4-hydroxy-m-xylene-α1,α3-diol
2-(tert-Butylamino)-1-[(4-hydroxy-3-hydroxymethyl)phenyl]ethanol
Albuterol
Sultanol
Ventolin
m-Xylene α,α′-diol, α-[(tert-butylamino)methyl]-4-hydroxy-
Saventol
Volmax
(±)-Salbutamol
DL-N-tert-Butyl-2(4-hydroxy-3-hydroxymethylphenyl)2-hydroxyethylamine
dl-Salbutamol
dl-Albuterol
(±)-Albuterol
Proventil HFA
Sultanol N
Ventoline
Eolene
Spreor
Airomir
Ventalin Inhaler
Proventil Inhaler
Etinoline
Sabumol
4-Hydroxy-3-(hydroxymethyl)-α-[[(1,1-dimethylethyl)amino]methyl]benzenemethanol
Salamol EB
Salbiar
ProAir HFA
Identifiers:
SMILES:
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1
InChI:
InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
Key Properties
Melting Point
151 °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 | 239.32 g/mol | CAS Common Chemistry |
| 239.315 g/mol | RDKit | |
| 239.152143532 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1CO)C(O)CNC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NDAUXUAQIAJITI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151 °C | CAS Common Chemistry |
| Name | Salbutamol | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.72 Ų | RDKit |
| LogP | 1.3059999999999998 | RDKit |
| Molar Refractivity | 66.74510000000004 | RDKit |
