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Molecule
(-)-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
Identifiers
CAS Registry Number
34391-04-3
SMILES
CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1
InChI Key
NDAUXUAQIAJITI-LBPRGKRZSA-N
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
Names and Synonyms
- (-)-Salbutamol Synonym
- 1,3-Benzenedimethanol, α1-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-, (α1R)- Synonym
- 1,3-Benzenedimethanol, α1-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-, (R)- Synonym
- m-Xylene-α,α′-diol, α1-[(tert-butylamino)methyl]-4-hydroxy-, (R)-(-)- Synonym
- (α1R)-α1-[[(1,1-Dimethylethyl)amino]methyl]-4-hydroxy-1,3-benzenedimethanol Synonym
- (-)-Salbutamol Synonym
- (R)-(-)-Salbutamol Synonym
- (-)-Albuterol Synonym
- (R)-Albuterol Synonym
- (R)-Salbutamol Synonym
- Levosalbutamol Synonym
- Levalbuterol Synonym
- ASF 1096 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.32 g/mol | CAS Common Chemistry |
| 239.315 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 |
| 1.306 | RDKit | |
| Molar Refractivity | 66.74510000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 239.152143532 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 239.32 g/mol. Edit any field — others recompute live.
