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
- Water solubility
- 750 g/L (20 °C)
- logP
- -1.03Crippen estimate
- Polar surface area
- 40.5 Ų
- H-bond donors / acceptors
- 2 / 2
- Rotatable bonds
- 0
Hazards
Danger
- H301 Toxic if swallowedAcute toxicity, oral
- H312 Harmful in contact with skinAcute toxicity, dermal
- H314 Causes severe skin burns and eye damageSkin corrosion/irritation
- H317 May cause an allergic skin reactionSensitization, Skin
- H331 Toxic if inhaledAcute toxicity, inhalation
- H373 ** May causes damage to organs through prolonged or repeated exposureSpecific target organ toxicity, repeated exposure
Harmonised EU classification (CLP Annex VI, index 603-076-00-9), via PubChem.
Precautionary statements
P260, P261, P264, P270, P271, P272, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P333+P317, P362+P364, P363, P403+P233, P405, P501
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
Hex-2-yn-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-Decyn-1-ol4117-14-043 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.