1-Heptadecyne

The 1-Heptadecyne, with the CAS registry number 26186-00-5, is also known as Pentadecylacetylene. It belongs to the product category of Acetylenes. This chemical's molecular formula is C₁₇H₃₂ and molecular weight is 236.44. What's more, its IUPAC name is Heptadec-1-yne.

Physical properties about 1-Heptadecyne are: (1)ACD/LogP: 8.44; (2)#of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.44; (4)ACD/LogD (pH 7.4): 8.44; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 925845.31; (8)ACD/KOC (pH 7.4): 925845.31; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 0 Å²; (13)Index of Refraction: 1.449; (14)Molar Refractivity: 78.63 cm³; (15)Molar Volume: 292.9 cm³; (16)Polarizability: 31.17×10^-24cm³; (17)Surface Tension: 30.3 dyne/cm; (18)Density: 0.807 g/cm³; (19)Flash Point: 138.5 °C; (20)Enthalpy of Vaporization: 51.77 kJ/mol; (21)Boiling Point: 299.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00214 mmHg at 25 °C.

Preparation of 1-Heptadecyne: this chemical can be prepared by A-Lithiobenzyl phenyl sulfone and (1-Chloro-heptadec-1-ene-1-sulfinyl)-benzene. This reaction needs reagents t-BuMgCl and EtMgCl and solvents Tetrahydrofuran and Hexamethylphosphoric acid triamide at temperature of - 78 ~ 20 °C. The yield is 79 %.



When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: C(#C)CCCCCCCCCCCCCCC
(2) InChI: InChI=1/C17H32/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h1H,4-17H2,2H3
(3) InChIKey: DQDNKQWGBZFFRA-UHFFFAOYAH