2-Octyne
Properties
- Molecular formula
- C8H14
- Molar mass
- 110.20 g/mol
- Exact mass
- 110.1096 Da
- Density
- 0.7596 g/mL (at 20 °C)
- Melting point
- −61.6 °C
- Boiling point
- 137.6 °C
- logP
- 2.59Crippen estimate
- Polar surface area
- 0.0 Ų
- H-bond donors / acceptors
- 0 / 0
- Rotatable bonds
- 3
Hazards
Danger
- H225 Highly Flammable liquid and vapor91.1% of notifiers
- H304 May be fatal if swallowed and enters airways11.1% of notifiers
- H315 Causes skin irritation88.9% of notifiers
- H319 Causes serious eye irritation88.9% of notifiers
- H335 May cause respiratory irritation88.9% of notifiers
Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P331, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
2809-67-8SMILES
CC#CCCCCCInChIKey
QCQALVMFTWRCFI-UHFFFAOYSA-NInChI
InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3,5,7-8H2,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
1 names
- Methylpentylacetylene
Work with 2-Octyne
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
2-Nonyne19447-29-195 % similar
2-Decyne2384-70-595 % similar
2-Heptyne1119-65-984 % similar
6-Dodecyne6975-99-168 % similar
5-Undecyne2294-72-665 % similar
2-Hexyne764-35-265 % similar
5-Dodecyne19780-12-262 % similar
4-Decyne2384-86-362 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.