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| CAS No.: | 95480-29-8 |
|---|---|
| Name: | 1-(4-ETHOXYPHENYL)-2-(4-N-PENTYLPHENYL)-ACETYLENE |
| Molecular Structure: | |
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| Formula: | C21H24O |
| Molecular Weight: | 292.41 |
| Synonyms: | Benzene,1-ethoxy-4-[(4-pentylphenyl)ethynyl]- (9CI);1-(4-Ethoxyphenyl)-2-(4-pentylphenyl)ethyne;PTP 502; |
| Density: | 1.022 g/cm3 |
| Melting Point: | 62 °C |
| Boiling Point: | 418.8 °C at 760 mmHg |
| Flash Point: | 206.2 °C |
| Solubility: | insoluble in water |
| Appearance: | Crystalline colorless solid |
| PSA: | 9.23000 |
| LogP: | 5.21780 |
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Specification
This chemical is called 1-(4-Ethoxyphenyl)ethynyl-4-n-pentylbenzene, and it can also be named as Benzene, 1-ethoxy-4-[(4-pentylphenyl)ethynyl]-. With the molecular formula of C21H24O, its molecular weight is 292.41. The CAS registry number of this chemical is 95480-29-8. Additionally, this chemical is insoluble in water, soluble in hot ethanol, toluene, other common organic solvents.
Other characteristics of the 1-(4-Ethoxyphenyl)ethynyl-4-n-pentylbenzene can be summarised as followings: (1)ACD/LogP: 7.81; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.81; (4)ACD/LogD (pH 7.4): 7.81; (5)ACD/BCF (pH 5.5): 509644.44; (6)ACD/BCF (pH 7.4): 509644.44; (7)ACD/KOC (pH 5.5): 423480.53; (8)ACD/KOC (pH 7.4): 423480.53; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.562; (14)Molar Refractivity: 92.87 cm3; (15)Molar Volume: 285.9 cm3; (16)Polarizability: 36.81×10-24cm3; (17)Surface Tension: 42.9 dyne/cm; (18)Density: 1.02 g/cm3; (19)Flash Point: 206.2 °C; (20)Enthalpy of Vaporization: 64.64 kJ/mol; (21)Boiling Point: 418.8 °C at 760 mmHg; (22)Vapour Pressure: 7.75E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O(c2ccc(C#Cc1ccc(cc1)CCCCC)cc2)CC
2.InChI: InChI=1/C21H24O/c1-3-5-6-7-18-8-10-19(11-9-18)12-13-20-14-16-21(17-15-20)22-4-2/h8-11,14-17H,3-7H2,1-2H3
3.InChIKey: QRMMWBMCJKXXKV-UHFFFAOYAX