1,4-Butynediol
Properties
- Molecular formula
- C4H6O2
- Molar mass
- 86.09 g/mol
- Exact mass
- 86.0368 Da
- Melting point
- 58 °C
- Boiling point
- 238 °C
- logP
- -1.03Crippen estimate
- Polar surface area
- 40.5 Ų
- H-bond donors / acceptors
- 2 / 2
- Rotatable bonds
- 0
Identifiers
CAS number
110-65-6SMILES
OCC#CCOInChIKey
DLDJFQGPPSQZKI-UHFFFAOYSA-NInChI
InChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
6 names
- 2-Butyne-1,4-diol
- Butynediol
- Bis(hydroxymethyl)acetylene
- 2-Butynediol
- 1,4-Dihydroxy-2-butyne
- NSC 834
Work with 1,4-Butynediol
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
Similar compounds
2,4-Hexadiyne-1,6-diol3031-68-367 % similar
2-Pentyn-1-ol6261-22-960 % similar
2-Butyn-1-ol764-01-253 % similar
2-Hexyn-1-ol764-60-353 % similar
2-Heptyn-1-ol1002-36-447 % similar
2-Octyn-1-ol20739-58-645 % similar
3-(Trimethylsilyl)-2-propyn-1-ol5272-36-644 % similar
2-Nonyn-1-ol5921-73-343 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds