TRANS-4-(5-PENTYL-1,3-DIOXAN-2-YL)BENZONITRILE

The Benzonitrile,4-(5-pentyl-1,3-dioxan-2-yl)-, with the CAS registry number 74800-62-7, is also known as 2-(4-Cyanophenyl)-5-n-pentyl-1,3-dioxine. Its EINECS number is 278-001-2. This chemical's molecular formula is C₁₆H₂₁NO₂ and molecular weight is 259.34. What's more, its systematic name is 4-(5-pentyl-1,3-dioxan-2-yl)benzonitrile. The product should be sealed and stored in containers which are placed in cool and dry places. Additionally, it should be protected from moisture.

Physical properties of Benzonitrile,4-(5-pentyl-1,3-dioxan-2-yl)- are: (1)ACD/LogP: 3.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.96; (4)ACD/LogD (pH 7.4): 3.96; (5)ACD/BCF (pH 5.5): 605.12; (6)ACD/BCF (pH 7.4): 605.12; (7)ACD/KOC (pH 5.5): 3410.7; (8)ACD/KOC (pH 7.4): 3410.7; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 42.25 Å²; (13)Index of Refraction: 1.526; (14)Molar Refractivity: 74.38 cm³; (15)Molar Volume: 242.3 cm³; (16)Polarizability: 29.48×10^-24 cm³; (17)Surface Tension: 42.5 dyne/cm; (18)Density: 1.07 g/cm³; (19)Flash Point: 134.9 °C; (20)Enthalpy of Vaporization: 64.28 kJ/mol; (21)Boiling Point: 393 °C at 760 mmHg; (22)Vapour Pressure: 2.2E-06 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. You should not breathe dust. When using it, you should wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: N#Cc1ccc(cc1)C2OCC(CO2)CCCCC
(2)InChI: InChI=1/C16H21NO2/c1-2-3-4-5-14-11-18-16(19-12-14)15-8-6-13(10-17)7-9-15/h6-9,14,16H,2-5,11-12H2,1H3
(3)InChIKey: SSXIKUCDZOQOKB-UHFFFAOYAR