N-TETRACONTANE

The Tetracontane, with the CAS registry number 4181-95-7, is also known as n-Tetracontane. Its EINECS registry number is 224-055-7. This chemical's molecular formula is C₄₀H₈₂ and molecular weight is 563.08. What's more, its IUPAC name is Tetracontane. In addition, it must be stored in airtight containers and placed in a dry, ventilated place at room temperature. Meanwhile, it should avoid contact with light. During using it, you should avoid contacting with skin and eyes.

Physical properties about Tetracontane are: (1)ACD/LogP: 22.01; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 22.01; (4)ACD/LogD (pH 7.4): 22.01; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 37; (12)Polar Surface Area: 0 Å²; (13)Index of Refraction: 1.456; (14)Molar Refractivity: 187.36 cm³; (15)Molar Volume: 688.8 cm³; (16)Polarizability: 74.27×10^-24 cm³; (17)Surface Tension: 30.8 dyne/cm; (18)Density: 0.817 g/cm³; (19)Flash Point: 407.7 °C; (20)Enthalpy of Vaporization: 76.76 kJ/mol; (21)Boiling Point: 523.9 °C at 760 mmHg; (22)Vapour Pressure: 1.51E-10 mmHg at 25 °C.

Preparation of Tetracontane: this chemical is prepared by 1-Iodo-eicosane by heating. This reaction needs reagents NaOH, PdCl₂, 85 % aq. NH₂NH₂. Meanwhile, it needs solvent Methanol. The reaction time is 6 hours. The yield is about 74.2 %.

You can still convert the following datas into molecular structure:
(1) SMILES: C(CCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
(2) InChI: InChI=1/C40H82/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3
(3) InChIKey: KUPLEGDPSCCPJI-UHFFFAOYAV