Benzene,1,1'-(1,2-ethynediyl)bis[4-butyl- supplier

Name
1,2-DI-(4-N-BUTYLPHENYL)ACETYLENE
EINECS
CAS No. 80221-11-0
Article Data8
CAS DataBase
Density 0.98 g/cm³
Solubility
Melting Point 41°C
Formula C₂₂H₂₆
Boiling Point 411.4 °C at 760 mmHg
Molecular Weight 290.448
Flash Point 200.5 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1,1'-(1,2-Ethynediyl)bis[4-butylbenzene];1,1'-Ethyne-1,2-diylbis(4-butylbenzene);1-Butyl-4-[2-(4-butylphenyl)-1-ethynyl]benzene;
PSA 0.00000
LogP 5.77160

Benzene,1,1'-(1,2-ethynediyl)bis[4-butyl- Specification

The Benzene,1,1'-(1,2-ethynediyl)bis[4-butyl-, with the CAS registry number 80221-11-0, is also known as 1-Butyl-4-[2-(4-butylphenyl)-1-ethynyl]benzene. This chemical's molecular formula is C₂₂H₂₆ and molecular weight is 290.44. What's more, its systematic name is 1,1'-ethyne-1,2-diylbis(4-butylbenzene).

Physical properties of Benzene,1,1'-(1,2-ethynediyl)bis[4-butyl- are: (1)ACD/LogP: 8.89; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.89; (4)ACD/LogD (pH 7.4): 8.89; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 1630081.13; (8)ACD/KOC (pH 7.4): 1630081.13; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: Å²; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 95.76 cm³; (15)Molar Volume: 296.1 cm³; (16)Polarizability: 37.96×10^-24cm³; (17)Surface Tension: 41.5 dyne/cm; (18)Density: 0.98 g/cm³; (19)Flash Point: 200.5 °C; (20)Enthalpy of Vaporization: 63.8 kJ/mol; (21)Boiling Point: 411.4 °C at 760 mmHg; (22)Vapour Pressure: 1.34E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CCCCc1ccc(cc1)C#Cc2ccc(CCCC)cc2
(2)Std. InChI: InChI=1S/C22H26/c1-3-5-7-19-9-13-21(14-10-19)17-18-22-15-11-20(12-16-22)8-6-4-2/h9-16H,3-8H2,1-2H3
(3)Std. InChIKey: UUVMZCQRPVPWNI-UHFFFAOYSA-N

Product Name

1,2-DI-(4-N-BUTYLPHENYL)ACETYLENE

Benzene,1,1'-(1,2-ethynediyl)bis[4-butyl- Specification

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