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Salbutamol

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C13H21NO3 · 239.31 g/mol

IUPAC name: 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol

Also called albuterol, Ventolin, ProAir

Drugs
Open in Athanor
The structure of Salbutamol
Drawn from its SMILES with RDKit
Harmful or irritantWarningHarmful if swallowed · May cause an allergic skin reaction

Names and identifiers

IUPAC name
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol
Synonyms
albuterol, Ventolin, ProAir
+ 37 more

Ventoline, Aerolin, Proventil HFA, Salbutamolum, Asthalin, Cobutolin, Salbuvent, Asmaven, Salamol, Asmol, 4-[2-(tert-Butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol, Ventilan, Ventodisks, Airomir, Etinoline, Vospire, 4-(2-(tert-Butylamino)-1-hydroxyethyl)-2-(hydroxymethyl)phenol, DTXSID5021255, SCH-13949W, 2-(tert-Butylamino)-1-(4-hydroxy-3-hydroxymethylphenyl)ethanol, QF8SVZ843E, NSC-757417, SCH 13949W, CHEBI:2549, DTXCID001255, 1,3-Benzenedimethanol, alpha(sup 1)-(((1,1-dimethylethyl)amino)methyl)-4-hydroxy-, salbutamolo, Salipraneb, Airsalb, Asmavent, Kentamol, Libetist, Rimasal, Salapin, Combivent udvs, Aerolin auto, Ventolin cr

Molecular formula
C13H21NO3
Empirical formula
C13H21NO3
Molecular weight
239.31 g/mol
Exact mass
239.15214
CAS number
18559-94-9
PubChem CID
2083
Canonical SMILES
CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O
Isomeric SMILES
CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O
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
InChIKey
NDAUXUAQIAJITI-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Physical properties

TemperaturePressureDensity
Appearance
White to off-white crystalline solid[1]
Solubility in water
In water, 1.43 × 10⁴ mg/L, temp not specified[1]
2 values

From Hazardous Substances Data Bank (HSDB), the most authoritative source here.

ValueAs writtenSource
–Soluble in ethanol, sparingly soluble in water, and very soluble in chlorform.[1] Hazardous Substances Data Bank (HSDB)cites Physicians' Desk Reference. 57th ed. Montvale, NJ: Thomson PDR, p. 3063 (2003)
–shownIn water, 1.43X10+4 mg/L, temp not specified[1] Hazardous Substances Data Bank (HSDB)cites Yalkowsky, S.H., He, Yan., Handbook of Aqueous Solubility Data: An Extensive Compilation of Aqueous Solubility Data for Organic Compounds Extracted from the AQUASOL dATAbASE. CRC Press LLC, Boca Raton, FL. 2003., p. 933
log P
log Kow = 0.64 (estimated)[1]
pKa
pKa1 = 9.2 (amine nitrogen)[1]
2 values

Only one source reports it.

ValueAs writtenSource
–shownpKa1 = 9.2 (amine nitrogen)[1] Hazardous Substances Data Bank (HSDB)cites Hilal SH et al; pp. 291-353 in Quantitative Treatments of Solute/Solvent Interactions: Theoretical and Computational Chemistry Vol. 1 NY, NY: Elsevier (1994). SPARC pKa/property server Available from, as of July 8, 2004: https://ibmlc2.chem.uga.edu/sparc/
–pKa2 = 10.7 (phenolic -OH) /Estimated/[1] Hazardous Substances Data Bank (HSDB)cites Hilal SH et al; pp. 291-353 in Quantitative Treatments of Solute/Solvent Interactions: Theoretical and Computational Chemistry Vol. 1 NY, NY: Elsevier (1994). SPARC pKa/property server Available from, as of July 8, 2004: https://ibmlc2.chem.uga.edu/sparc/
Vapor pressure
8.9 × 10⁻⁹ mmHg at 25 °C (estimated)[1]

Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.

Calculated

Heavy atoms
17
Rings
1
Aromatic rings
1
Fraction sp³ carbons (Fsp3)
0.54
H-bond donors
4
H-bond acceptors
4
Rotatable bonds
4 computed here · PubChem 5
TPSA (Ų)
72.7
Formal charge
0
XLogP3
0.3 PubChem
Complexity
227 PubChem
Stereocenters
0 defined, 1 undefinedCIP: C7: undefined
Double-bond geometry
None specified
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C65.25%
  • H8.85%
  • N5.85%
  • O20.06%

Isotope pattern

100%239.15215%240.1551.6%241.158242.160

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
1.31 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-2.14 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
2.74 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 239.31
  • log P ≤ 5 (Crippen): 1.31
  • H-bond donors ≤ 5: 4
  • H-bond acceptors ≤ 10: 4

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Warning

Most widely reported: 51 company reports to ECHA. Source [2].

  • Harmful or irritant
  • H302Harmful if swallowed (98% of reports)
  • H317May cause an allergic skin reaction (11.8% of reports)

Precautionary statements: P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P501

Storage

  • Albuterol sulfate tablets, extended-release tablets, and the oral solution should be stored at 2-30 °C, unit-dose packages of the extended-release tablets should be protected from excessive moisture. (albuterol sulfate)[1]
  • Preparations containing albuterol or albuterol sulfate should be stored in well-closed, light resistant containers. Commercially available metered-dose albuterol and albuterol sulfate inhalers should be stored at 15-30 adn 15-25 °C, respectively.[1]

Safety data sheets on the supplier’s page: MolCore, Biorbyt, Aladdin Scientific.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
  2. [2]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  3. [3]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  5. [5]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  6. [6]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  7. [7]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  8. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  9. ·Literature on PubChem

Data last updated 2026-10-14.