1,2-Butanediol
Properties
- Molecular formula
- C4H10O2
- Molar mass
- 90.12 g/mol
- Exact mass
- 90.0681 Da
- Density
- 1.0023 g/mL (at 20 °C)
- Melting point
- −50 °C
- Boiling point
- 195–196.9 °C
- Water solubility
- miscible
- logP
- -0.25Crippen estimate
- Polar surface area
- 40.5 Ų
- H-bond donors / acceptors
- 2 / 2
- Rotatable bonds
- 2
Hazards
Warning
- H319 Causes serious eye irritation74.7% of notifiers
Aggregated from 154 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P264+P265, P280, P305+P351+P338, P337+P317
Identifiers
CAS number
26171-83-5SMILES
CCC(O)COInChIKey
BMRWNKZVCUKKSR-UHFFFAOYSA-NInChI
InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
5 names
- 1,2-Butylene glycol
- 1,2-Dihydroxybutane
- DL-1,2-Butanediol
- (±)-Butane-1,2-diol
- NSC 24242
Work with 1,2-Butanediol
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
3-Pentanol584-02-165 % similar
Polyglycerol25618-55-759 % similar
Glycerol56-81-559 % similar
(3R,6R)-3,6-Octanediol129619-37-058 % similar
1,2-Pentanediol5343-92-055 % similar
Diglycerin59113-36-952 % similar
Diglycerin627-82-752 % similar
3-Methoxy-1,2-propanediol36887-04-452 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.