2-Ethylhexyl isocyanate

Base Information

• Chemical Name: 2-Ethylhexyl isocyanate
• CAS No.: 20392-34-1
• Molecular Formula: C9H17 N O
• Molecular Weight: 155.24
• Hs Code.: 2929109000
• European Community (EC) Number: 627-264-5
• DSSTox Substance ID: DTXSID30504400
• Nikkaji Number: J3.499.792F
• Mol file: 20392-34-1.mol

Synonyms:2-ETHYLHEXYL ISOCYANATE;20392-34-1;3-(ISOCYANATOMETHYL)HEPTANE;2-Ethylhexylisocyanate;2-Ethylhexyl isocyanate, 98%;Heptane, 3-(isocyanatomethyl)-;SCHEMBL130738;DTXSID30504400;BHDCTKUOBUNTTP-UHFFFAOYSA-N;2-ETHYLHEXYL ISOCYANATE 98;GEO-03755;MFCD10566940;AKOS015912858;J-013274

Chemical Property of 2-Ethylhexyl isocyanate

Chemical Property:

• Refractive Index: n20/D 1.4320(lit.)
• Boiling Point: 190 °C(lit.)
• Flash Point: 70 °C
• PSA: 29.43000
• Density: 0.887 g/mL at 25 °C(lit.)
• LogP: 2.53860
• Storage Temp.: 2-8°C
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 155.131014166
• Heavy Atom Count: 11
• Complexity: 128

Purity/Quality:

98%Min ^*data from raw suppliers

2-Ethylhexyl isocyanate 98% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38-42
• Safety Statements: 23-26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(CC)CN=C=O

Technology Process of 2-Ethylhexyl isocyanate

There total 4 articles about 2-Ethylhexyl 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:

2-Ethylhexylamine (104-75-6) + bis(trichloromethyl) carbonate (32315-10-9) → 3-(isocyanatomethyl)heptane (20392-34-1)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 0 - 20 ℃; for 3.5h;

Reference yield:

2-Ethylhexylamine (104-75-6) + trichloromethyl chloroformate (503-38-8) → 3-(isocyanatomethyl)heptane (20392-34-1)

Guidance literature:

With pyrographite; In ethyl acetate; Heating;

Reference yield:

phosgene (75-44-5) → 3-(isocyanatomethyl)heptane (20392-34-1)

Guidance literature:

With chlorobenzene;

upstream raw materials:

phosgene

2-Ethylhexylamine

trichloromethyl chloroformate

bis(trichloromethyl) carbonate

Downstream raw materials:

C₂₀H₃₁N₃O₄

C₂₁H₃₃N₃O₄

C₂₁H₃₃N₃O₄

(2-Ethyl-hexyl)-carbamic acid 3-ethylsulfanylcarbonylamino-phenyl ester

Refernces

• 1、 -. "COMPOUNDS, COMPOSITIONS, AND METHODS FOR THE TREATMENT OF CANCERS". Paragraph 00174. . Retrieved 2014/07/08.
• 2、 Kiec-Kononowicz,Wiecek,Sasse,Ligneau,Elz,Ganellin,Schwartz,Stark,Schunack. "Importance of the lipophilic group in carbamates having histamine H3- receptor antagonist activity". . p. 349 - 355. Retrieved 2007/10/03.