chempirical

1,5-Hexadiene-3,4-diol

C6H10O2CAS 1069-23-4114.14 g/mol

Open in Covalent MOL file
OHOH
AlcoholAlkene

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

Identifiers

CAS number
1069-23-4
SMILES
C=CC(O)C(O)C=C
InChIKey
KUQWZSZYIQGTHT-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O2/c1-3-5(7)6(8)4-2/h3-8H,1-2H2

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Names and synonyms

4 names
  • 3,4-Dihydroxy-1,5-hexadiene
  • Divinylglycol
  • NSC 60695
  • 1,2-Divinylethylene 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. All similar compounds

Same formula

2,2-Dimethylbut-3-enoic acid10276-09-2 4-Methyl-2-pentenoic acid10321-71-8 Allyl glycidyl ether106-92-3 Hexanedial1072-21-5 Hexane-2,5-dione110-13-4 β-Methyl-δ-valerolactone1121-84-2 2-Hexenoic acid1191-04-4 2-Methyl-tetrahydropyran-4-one1193-20-0

Elsewhere

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