1-Octadecyne
Properties
- Molecular formula
- C18H34
- Molar mass
- 250.47 g/mol
- Exact mass
- 250.2661 Da
- Melting point
- 22.5 °C
- Boiling point
- 313 °C
- logP
- 6.49Crippen estimate
- Polar surface area
- 0.0 Ų
- H-bond donors / acceptors
- 0 / 0
- Rotatable bonds
- 14
Hazards
Danger
- H304 May be fatal if swallowed and enters airways50% of notifiers
- H315 Causes skin irritation50% of notifiers
- H319 Causes serious eye irritation50% of notifiers
- H335 May cause respiratory irritation50% of notifiers
Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P331, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
629-89-0SMILES
C#CCCCCCCCCCCCCCCCCInChIKey
IYDNQWWOZQLMRH-UHFFFAOYSA-NInChI
InChI=1S/C18H34/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h1H,4-18H2,2H3Weigh it out
Type any one amount. The others follow from the molar mass.
Work with 1-Octadecyne
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
1-Undecyne2243-98-3100 % similar
1-Heptadecyne26186-00-5100 % similar
1-Tridecyne26186-02-7100 % similar
1-Nonyne3452-09-3100 % similar
1-Octyne629-05-0100 % similar
1-Hexadecyne629-74-3100 % similar
1-Decyne764-93-2100 % similar
1-Dodecyne765-03-7100 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.