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| CAS No.: | 85583-83-1 |
|---|---|
| Name: | 1-(4-N-BUTYLPHENYL)-2-(4-ETHOXYPHENYL)ACETYLENE |
| Molecular Structure: | |
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| Formula: | C20H22O |
| Molecular Weight: | 278.3881 |
| Synonyms: | Benzene,1-butyl-4-[(4-ethoxyphenyl)ethynyl]- (9CI);4-Butyl-4'-ethyloxytolan; |
| Density: | 1.03 g/cm3 |
| Melting Point: | 54℃(N) |
| Boiling Point: | 405.3 °C at 760 mmHg |
| Flash Point: | 197.6 °C |
| Appearance: | Liquid Crystals |
| PSA: | 9.23000 |
| LogP: | 4.82770 |
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- Total:26 Page 1 of 1 1
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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