3-Hexyn-2-ol

C₆H₁₀OCAS 109-50-298.14 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₆H₁₀O
Molar mass: 98.14 g/mol
Exact mass: 98.0732 Da
Boiling point: 79–80 °C (at 60 Torr)
logP: 0.78Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0

Hazards

Warning

H226 Flammable liquid and vapor100% of notifiers
H400 Very toxic to aquatic life90.7% of notifiers

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P273, P280, P303+P361+P353, P370+P378, P391, P403+P235, P501

Identifiers

CAS number

109-50-2

SMILES

CCC#CC(C)O

InChIKey

IFCAMPHNVKBSTF-UHFFFAOYSA-N

InChI

InChI=1S/C6H10O/c1-3-4-5-6(2)7/h6-7H,3H2,1-2H3

Weigh it out

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

Names and synonyms

1 names

2-Hydroxy-3-hexyne

Work with 3-Hexyn-2-ol

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-Hexyne-2,5-diol3031-66-155 % similar 4-Heptyn-2-ol19781-81-844 % similar 4-Trimethylsilyl-3-butyn-2-ol6999-19-541 % similar 3-Hexyne928-49-440 % similar 3-Butyn-2-ol2028-63-936 % similar (S)-(-)-1-Butyn-3-ol2914-69-436 % similar (+)-1-Butyn-3-ol42969-65-336 % similar 2-Pentyn-1-ol6261-22-936 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Hexyn-1-ol1002-28-4 2-(3-Buten-1-yl)oxirane10353-53-4 1-Hexyn-3-ol105-31-7 Cyclohexanone108-94-1 5-Hexene-2-one109-49-9 2,4-Hexadien-1-ol111-28-4 2-Methylcyclopentanone1120-72-5 (2R)-2-(3-Buten-1-yl)oxirane137688-20-1

Elsewhere

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