Benzene,1-butoxy-4-ethynyl- (79887-15-3)

The 1-Butoxy-4-eth-1-ynylbenzene, with the CAS registry number 79887-15-3, has the systematic name of 1-butoxy-4-ethynylbenzene. It belongs to the product categories of Phenyls & Phenyl-Het. What's more, while dealing with this chemical, you should avoid contacting with skin and eyes. And the molecular formula of the chemical is C₁₂H₁₄O.

The characteristics of 1-Butoxy-4-eth-1-ynylbenzene are as followings: (1)ACD/LogP: 3.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.91; (4)ACD/LogD (pH 7.4): 3.91; (5)ACD/BCF (pH 5.5): 551.01; (6)ACD/BCF (pH 7.4): 551.01; (7)ACD/KOC (pH 5.5): 3189.51; (8)ACD/KOC (pH 7.4): 3189.51; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 9.23 Å²; (13)Index of Refraction: 1.514; (14)Molar Refractivity: 54.07 cm³; (15)Molar Volume: 179.4 cm³; (16)Polarizability: 21.43×10^-24cm³; (17)Surface Tension: 36.7 dyne/cm; (18)Density: 0.97 g/cm³; (19)Flash Point: 100.5 °C; (20)Enthalpy of Vaporization: 47.05 kJ/mol; (21)Boiling Point: 252.9 °C at 760 mmHg; (22)Vapour Pressure: 0.03 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O(c1ccc(C#C)cc1)CCCC
(2)InChI: InChI=1/C12H14O/c1-3-5-10-13-12-8-6-11(4-2)7-9-12/h2,6-9H,3,5,10H2,1H3
(3)InChIKey: JMLXBCSKFMMFGF-UHFFFAOYAI