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(-)-Salbutamol
CAS: 34391-04-3 | C13H21NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
34391-04-3
Molecular Formula:
C13H21NO3
Molecular Mass:
239.32 g/mol
Names and Synonyms:
(-)-Salbutamol
1,3-Benzenedimethanol, α1-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-, (α1R)-
1,3-Benzenedimethanol, α1-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-, (R)-
m-Xylene-α,α′-diol, α1-[(tert-butylamino)methyl]-4-hydroxy-, (R)-(-)-
(α1R)-α1-[[(1,1-Dimethylethyl)amino]methyl]-4-hydroxy-1,3-benzenedimethanol
(-)-Salbutamol
(R)-(-)-Salbutamol
(-)-Albuterol
(R)-Albuterol
(R)-Salbutamol
Levosalbutamol
Levalbuterol
ASF 1096
Identifiers:
SMILES:
CC(C)(C)NC[C@H](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/t12-/m0/s1
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/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NDAUXUAQIAJITI-LBPRGKRZSA-N | 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 |
