3-Hexyne-2,5-diol

C₆H₁₀O₂CAS 3031-66-1114.14 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₆H₁₀O₂
Molar mass: 114.14 g/mol
Exact mass: 114.0681 Da
Density: 1.0205 g/mL (at 13 °C)
Melting point: 69–70 °C
Boiling point: 122 °C (at 15 Torr)
logP: -0.25Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 0

Identifiers

CAS number

3031-66-1

SMILES

CC(O)C#CC(C)O

InChIKey

KDOWHHULNTXTNS-UHFFFAOYSA-N

InChI

InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h5-8H,1-2H3

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Type any one amount. The others follow from the molar mass and density.

Names and synonyms

1 names

NSC 409184

Work with 3-Hexyne-2,5-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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Hexyn-2-ol109-50-255 % similar 3-Butyn-2-ol2028-63-950 % similar (S)-(-)-1-Butyn-3-ol2914-69-450 % similar (+)-1-Butyn-3-ol42969-65-350 % similar 3-Butyn-2-ol65337-13-550 % similar Lactonitrile78-97-750 % similar (+)-2,3-Butanediol19132-06-031 % similar (2R,3R)-Butanediol24347-58-831 % 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 1,5-Hexadiene-3,4-diol1069-23-4 Hexanedial1072-21-5 Hexane-2,5-dione110-13-4 β-Methyl-δ-valerolactone1121-84-2 2-Hexenoic acid1191-04-4

Elsewhere

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