5-Dodecyne

C₁₂H₂₂CAS 19780-12-2166.31 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₂H₂₂
Molar mass: 166.31 g/mol
Exact mass: 166.1722 Da
Boiling point: 100–105 °C (at 16 Torr)
logP: 4.15Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 6

Hazards

Danger

H304 May be fatal if swallowed and enters airways100% of notifiers

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

Precautionary statements

P301+P316, P331, P405, P501

Identifiers

CAS number

19780-12-2

SMILES

CCCCC#CCCCCCC

InChIKey

JQPXWRQCSIYOOP-UHFFFAOYSA-N

InChI

InChI=1S/C12H22/c1-3-5-7-9-11-12-10-8-6-4-2/h3-9,11H2,1-2H3

Weigh it out

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

Work with 5-Dodecyne

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

5-Undecyne2294-72-694 % similar 5-Decyne1942-46-781 % similar 4-Decyne2384-86-378 % similar 3-Decyne2384-85-275 % similar 3-Undecyne60212-30-875 % similar 4-Nonyne20184-91-272 % similar 3-Nonyne20184-89-870 % similar 2-Decyn-1-ol4117-14-068 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Cyclododecene1501-82-2 6-Dodecyne6975-99-1 1-Dodecyne765-03-7 Bicyclohexyl92-51-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook