Octyl isocyanate

Base Information

• Chemical Name: Octyl isocyanate
• CAS No.: 3158-26-7
• Deprecated CAS: 1402151-44-3
• Molecular Formula: C9H17NO
• Molecular Weight: 155.24
• Hs Code.: 29291000
• European Community (EC) Number: 221-598-1
• DSSTox Substance ID: DTXSID2062874
• Nikkaji Number: J100.189B
• Mol file: 3158-26-7.mol

Synonyms:n-octylisocyanate

Chemical Property of Octyl isocyanate

Chemical Property:

• Appearance/Colour: turbid milky to light yellow liquid
• Vapor Pressure: 0.299mmHg at 25°C
• Refractive Index: n20/D 1.432(lit.)
• Boiling Point: 201.999 °C at 760 mmHg
• Flash Point: 71.111 °C
• PSA: 29.43000
• Density: 0.87 g/cm³
• LogP: 2.68270
• Sensitive.: Moisture Sensitive
• Water Solubility.: DECOMPOSES
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 155.131014166
• Heavy Atom Count: 11
• Complexity: 117

Purity/Quality:

98%,99%, ^*data from raw suppliers

Octyl isocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-36/37/38-42-20/21/22
• Safety Statements: 23-26-36-45-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCN=C=O
• Uses: Octyl isocyanate was used to suppress side reactions such as backbiting or chain transfer reaction during polymerization reactions. It was also used in the synthesis of:low molar mass organogelator containing 2-(2′-hydroxyphenyl)benzoxazole (HPB) unit with long alkyl chainN-octylureaN-cyclopropyl-N′-octylurea

Technology Process of Octyl isocyanate

There total 29 articles about Octyl isocyanate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 95.0%

Octanethiol (111-88-6) + tetrabutylammonium isocyanate (39139-87-2) → 1-isocyanatooctane (3158-26-7)

Guidance literature:

With triphenylphosphine; 2,3-dicyano-5,6-dichloro-p-benzoquinone; In acetonitrile; for 9h; Heating;

DOI:10.1055/s-2005-869906

Reference yield: 95.0%

2-octyloxy-tetrahydro-pyran (70690-19-6) + tetrabutylammonium isocyanate (39139-87-2) → 1-isocyanatooctane (3158-26-7)

Guidance literature:

With triphenylphosphine; 2,3-dicyano-5,6-dichloro-p-benzoquinone; In acetonitrile; for 8h; Reflux;

DOI:10.1080/10426500802508212

Reference yield: 92.0%

octanol (111-87-5) + tetrabutylammonium isocyanate (39139-87-2) → 1-isocyanatooctane (3158-26-7)

Guidance literature:

With triphenylphosphine; 2,3-dicyano-5,6-dichloro-p-benzoquinone; In acetonitrile; at 20 ℃; for 6h;

DOI:10.1055/s-2005-869906

upstream raw materials:

phosgene

n-Octylamine

n-octyl isocyanide

n-octylamine hydrochloride

Downstream raw materials:

octylurea

1-(4-nitro-phenyl)-4-octyl-seleno semicarbazide

N-[3-(3-Octyl-ureido)-phenyl]-propionamide

N-[3-(3-Octyl-ureido)-phenyl]-isobutyramide

Refernces

• 1、 -. "METHOD FOR PRODUCING ISOCYANATES". Paragraph 0135; 0136. . Retrieved 2020/12/04.
• 2、 Sev?ek, Alen,?rot, Luka,Rihter, Jakob,?elan, Ma?a,van Ufford, Linda Quarles,Moret, Ed E.,Martin, Nathaniel I.,Pieters, Roland J.. "N-Guanidino Derivatives of 1,5-Dideoxy-1,5-imino-d-xylitol are Potent, Selective, and Stable Inhibitors of β-Glucocerebrosidase". supporting information. p. 483 - 486. Retrieved 2017/04/10.