1-Butanol
Properties
- Molecular formula
- C4H10O
- Molar mass
- 74.12 g/mol
- Exact mass
- 74.0732 Da
- Density
- 0.8098 g/mL (at 20 °C)
- Melting point
- −89.8 °C
- Boiling point
- 117.7 °C
- pKa
- 16.1
- Flash point
- 29 °C (closed cup)
- Water solubility
- 68 g/L (25 °C)
- logP
- 0.78Crippen estimate
- Polar surface area
- 20.2 Ų
- H-bond donors / acceptors
- 1 / 1
- Rotatable bonds
- 2
Hazards
Danger
- H226 Flammable liquid and vaporFlammable liquids
- H302 Harmful if swallowedAcute toxicity, oral
- H315 Causes skin irritationSkin corrosion/irritation
- H318 Causes serious eye damageSerious eye damage/eye irritation
- H335 May cause respiratory irritationSpecific target organ toxicity, single exposure; Respiratory tract irritation
- H336 May cause drowsiness or dizzinessSpecific target organ toxicity, single exposure; Narcotic effects
Harmonised EU classification (CLP Annex VI), via PubChem.
Precautionary statements
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
71-36-3SMILES
CCCCOInChIKey
LRHPLDYGYMQRHN-UHFFFAOYSA-NInChI
InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
11 names
- Butyl alcohol
- Butanol
- n-Butanol
- n-Butyl alcohol
- Butyl hydroxide
- CCS 203
- Methylolpropane
- Propylcarbinol
- Hemostyp
- 1-Butyl alcohol
- NSC 62782
Safety data sheets
2 stored sheets list this compound in section 3, matched by the CAS number 71-36-3. Each row opens the sheet with its composition and PDF.
Work with 1-Butanol
Predict the NMR spectrum1H and 13C shifts with multiplicities
Make a solutionWhat to weigh for any molarity and volume
Check drug-likenessLipinski, Veber and lead-likeness
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Stereoisomers, salts and isotopologues
The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.
Similar compounds
Zirconium tetrabutoxide1071-76-781 % similar
Tributoxyantimony2155-74-081 % similar
Niobium butoxide (Nb(OBu)5)51030-47-881 % similar
Titanium butoxide5593-70-481 % similar
1-Pentanol30899-19-580 % similar
1-Pentanol71-41-080 % similar
1-Hexanol111-27-375 % similar
1-Heptanol111-70-675 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds