Octane, 1-isocyanato- (3158-26-7)

The IUPAC name of Octyl isocyanate is 1-Isocyanatooctane. With the CAS registry number 3158-26-7, it is also named as Octane, 1-isocyanato-. The product's categories are isocyanates, nitrogen compounds and organic building blocks. It is decomposes in water and moisture sensitive, so it should be stored in closed, cool and dry place. In addition, it is turbid milky to light yellow liquid. Its molecular formula is C₉H₁₇NO and molecular weight is 155.24.

The other characteristics of this product can be summarized as: (1)EINECS: 221-598-1; (2)ACD/LogP: 4.55; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 4.55; (5)ACD/LogD (pH 7.4): 4.55; (6)ACD/BCF (pH 5.5): 1688.59; (7)ACD/BCF (pH 7.4): 1688.59; (8)ACD/KOC (pH 5.5): 7109.84; (9)ACD/KOC (pH 7.4): 7109.84; (10)H bond acceptors: 2; (11)H bond donors: 0; (12)Freely Rotating Bonds: 7; (13)Polar Surface Area: 29.43 Å²; (14)Index of Refraction: 1.447; (15)Molar Refractivity: 47.74 cm³; (16)Molar Volume: 178.4 cm³; (17)Polarizability: 18.92×10^-24cm³; (18)Surface Tension: 30.6 dyne/cm; (19)Density: 0.87 g/cm³; (20)Flash Point: 71.1 °C; (21)Enthalpy of Vaporization: 43.82 kJ/mol; (22)Boiling Point: 202 °C at 760 mmHg; (23)Vapour Pressure: 0.299 mmHg at 25 °C.

Preparation of Octyl isocyanate: this chemical can be prepared by Carbon dioxide and Octylamine.



This reaction needs PPh₃, DIAD and CH₂Cl₂ at temperature of -78-20 °C. The reaction pressure is 760. The yield is 65 %.

Uses of Octyl isocyanate: it can react with Aniline to get N-Octyl-N'-phenyl-urea.



This reaction needs Acetonitrile at temperature of 40 °C. The reaction time is 2 hours. The yield is 56 %.

When you are using this chemical, please be cautious about it as the following: Octyl isocyanate is harmful by inhalation, in contact with skin and if swallowed, and may cause sensitization by inhalation. Please do not breathe vapour. Besides, this chemical is irritating to eyes, respiratory system and skin. So when use it, please wear suitable protective clothing, gloves and eye/face protection. And in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Moreover, in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C=N/CCCCCCCC
(2)InChI:InChI=1/C9H17NO/c1-2-3-4-5-6-7-8-10-9-11/h2-8H2,1H3
(3)InChIKey:DYQFCTCUULUMTQ-UHFFFAOYAE
(4)Std. InChI:InChI=1S/C9H17NO/c1-2-3-4-5-6-7-8-10-9-11/h2-8H2,1H3
(5)Std. InChIKey:DYQFCTCUULUMTQ-UHFFFAOYSA-N