2-Heptyne
Properties
- Molecular formula
- C7H12
- Molar mass
- 96.17 g/mol
- Exact mass
- 96.0939 Da
- Density
- 0.7504 g/mL (at 20 °C)
- Boiling point
- 112 °C
- logP
- 2.20Crippen estimate
- Polar surface area
- 0.0 Ų
- H-bond donors / acceptors
- 0 / 0
- Rotatable bonds
- 2
Hazards
Danger
- H225 Highly Flammable liquid and vapor98.1% of notifiers
- H304 May be fatal if swallowed and enters airways16.7% of notifiers
- H315 Causes skin irritation74.1% of notifiers
- H319 Causes serious eye irritation74.1% of notifiers
- H335 May cause respiratory irritation74.1% of notifiers
Aggregated from 54 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
1119-65-9SMILES
CC#CCCCCInChIKey
AMSFEMSYKQQCHL-UHFFFAOYSA-NInChI
InChI=1S/C7H12/c1-3-5-7-6-4-2/h3,5,7H2,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
4 names
- 1-Methyl-2-butylacetylene
- Butyl(methyl)acetylene
- NSC 63874
- Hept-2-yne
Work with 2-Heptyne
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-Octyne2809-67-884 % similar
2-Nonyne19447-29-180 % similar
2-Decyne2384-70-580 % similar
2-Hexyne764-35-268 % similar
5-Decyne1942-46-767 % similar
4-Nonyne20184-91-260 % similar
5-Undecyne2294-72-660 % similar
5-Dodecyne19780-12-257 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds