1,5-Hexadiene-3,4-diol
Properties
- Molecular formula
- C6H10O2
- Molar mass
- 114.14 g/mol
- Exact mass
- 114.0681 Da
- Density
- 1.006 g/mL (at 20 °C)
- Melting point
- 106 °C
- Boiling point
- 138–144 °C
- logP
- 0.08Crippen estimate
- Polar surface area
- 40.5 Ų
- H-bond donors / acceptors
- 2 / 2
- Rotatable bonds
- 3
Hazards
Danger
- H301 Toxic if swallowed95.1% of notifiers
- H311 Toxic in contact with skin100% of notifiers
- H331 Toxic if inhaled95.1% of notifiers
Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, P501
Identifiers
CAS number
1069-23-4SMILES
C=CC(O)C(O)C=CInChIKey
KUQWZSZYIQGTHT-UHFFFAOYSA-NInChI
InChI=1S/C6H10O2/c1-3-5(7)6(8)4-2/h3-8H,1-2H2Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
5 names
- 3,4-Dihydroxy-1,5-hexadiene
- Divinylglycol
- NSC 60695
- 1,2-Divinylethylene glycol
- Divinyl glycol
Work with 1,5-Hexadiene-3,4-diol
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
1,4-Pentadien-3-ol922-65-650 % similar
3-Buten-2-ol598-32-342 % similar
3-Butene-1,2-diol497-06-338 % similar
1-Penten-3-ol616-25-136 % similar
1,5-Hexadien-3-ol924-41-436 % similar
3-Methyl-1,4-pentadiene1115-08-833 % similar
1-Vinylbutanol4798-44-133 % similar
3-Methyl-1-butene563-45-133 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.