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Benzene,1-butyl-4-[2-(4-ethoxyphenyl)ethynyl]- (85583-83-1)

Identification
Name:Benzene,1-butyl-4-[2-(4-ethoxyphenyl)ethynyl]-
Synonyms:Benzene,1-butyl-4-[(4-ethoxyphenyl)ethynyl]- (9CI);4-Butyl-4'-ethyloxytolan;
CAS:85583-83-1
Molecular Formula: C20H22O
Molecular Weight: 278.39
InChI: InChI=1/C20H22O/c1-3-5-6-17-7-9-18(10-8-17)11-12-19-13-15-20(16-14-19)21-4-2/h7-10,13-16H,3-6H2,1-2H3
Molecular Structure: (C20H22O) Benzene,1-butyl-4-[(4-ethoxyphenyl)ethynyl]- (9CI);4-Butyl-4'-ethyloxytolan;
Properties
Density:1.03 g/cm3
Refractive index:1.567
Appearance:Liquid Crystals
Specification:

The 1-n-Butyl-4-[(4-ethoxyphenyl)ethynyl]benzene, with the CAS registry number 85583-83-1, is also known as Benzene, 1-butyl-4-[(4-ethoxyphenyl)ethynyl]-. This chemical's molecular formula is C20H22O and formula weight is 278.39. What's more, its systematic name is called 1-butyl-4-[(4-ethoxyphenyl)ethynyl]benzene. This chemical is liquid crystals.

Physical properties of 1-n-Butyl-4-[(4-ethoxyphenyl)ethynyl]benzene: (1)ACD/LogP: 7.28; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.28; (4)ACD/LogD (pH 7.4): 7.28; (5)ACD/BCF (pH 5.5): 201113.64; (6)ACD/BCF (pH 7.4): 201113.64; (7)ACD/KOC (pH 5.5): 217660.2; (8)ACD/KOC (pH 7.4): 217660.2; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.567; (13)Molar Refractivity: 88.24 cm3; (14)Molar Volume: 269.7 cm3; (15)Surface Tension: 43.3 dyne/cm; (16)Density: 1.03 g/cm3; (17)Flash Point: 197.6 °C; (18)Enthalpy of Vaporization: 63.13 kJ/mol; (19)Boiling Point: 405.3 °C at 760 mmHg; (20)Vapour Pressure: 2.08E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O(c2ccc(C#Cc1ccc(cc1)CCCC)cc2)CC
(2)InChI: InChI=1/C20H22O/c1-3-5-6-17-7-9-18(10-8-17)11-12-19-13-15-20(16-14-19)21-4-2/h7-10,13-16H,3-6H2,1-2H3
(3)InChIKey: ULERJJLPGXLNFM-UHFFFAOYAV

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