Ethyl 6-isocyanatohexanoate

Base Information

• Chemical Name: Ethyl 6-isocyanatohexanoate
• CAS No.: 5100-36-7
• Molecular Formula: C9H15NO3
• Molecular Weight: 185.223
• Hs Code.: 2929109000
• European Community (EC) Number: 624-235-9
• DSSTox Substance ID: DTXSID20392535
• Mol file: 5100-36-7.mol

Synonyms:Ethyl 6-isocyanatohexanoate;5100-36-7;Ethyl6-isocyanatohexanoate;6-isocyanato-hexanoic acid ethyl ester;ethyl 6-isocyanatocaproate;SCHEMBL1201485;DTXSID20392535;Ethyl 6-isocyanatohexanoate, 98%;6-isocyanatohexanoic acid ethyl ester;MFCD00078410;BP-13247;BS-23567;FT-0626147;A828390

Chemical Property of Ethyl 6-isocyanatohexanoate

Chemical Property:

• Vapor Pressure: 0.0343mmHg at 25°C
• Refractive Index: n20/D 1.439(lit.)
• Boiling Point: 253 °C(lit.)
• Flash Point: >230 °F
• PSA: 55.73000
• Density: 1.032 g/mL at 25 °C(lit.)
• LogP: 1.44570
• Storage Temp.: 2-8°C
• Sensitive.: Moisture Sensitive
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 185.10519334
• Heavy Atom Count: 13
• Complexity: 185

Purity/Quality:

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

Ethyl 6-isocyanatohexanoate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 20/21/22-36
• Safety Statements: 23-26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CCCCCN=C=O
• Uses: Ethyl 6-isocyanatohexanoate may be used in the synthesis of 1-(5-ethoxycarbonylpentylcarbamoyl)-5-fluorouracil.

Technology Process of Ethyl 6-isocyanatohexanoate

There total 3 articles about Ethyl 6-isocyanatohexanoate 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: 72.94%

phosgene (75-44-5) + ethyl 6-aminocaproate hydrochloride (3633-17-8) → 6-isocyanato-hexanoic acid ethyl ester (5100-36-7)

Guidance literature:

In toluene; at 60 - 110 ℃; for 2h;

DOI:10.1248/cpb.34.893

Reference yield:

6-aminohexanoic acid (60-32-2,93208-38-9) → 6-isocyanato-hexanoic acid ethyl ester (5100-36-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 95 percent / SOCl₂ / 18 h / Ambient temperature

2: 69 percent / toluene / 0.5 h / Heating

With thionyl chloride; In toluene;

DOI:10.1021/jm00398a034

Reference yield:

→ 6-isocyanato-hexanoic acid ethyl ester (5100-36-7)

Guidance literature:

ε-Caprolactam, 1) HCl(gas), waessr. Ethanol, Rueckfl., 6 h, 2) Phosgen, Toluol, Rueckfl.;

DOI:10.1021/je60020a034

upstream raw materials:

phosgene

ethyl 6-aminocaproate hydrochloride

6-aminohexanoic acid

Downstream raw materials:

6-{3-[3'-(5-carbamimidoyl-2-methylsulfanyl-thiophene-3-sulfonyl)-6-methyl-biphenyl-2-yl]-ureido}-hexanoic acid trifluoroacetate

C₃₃H₄₂N₄O₇S₃

6-[3-[5-(benzoxazole-2-yl)-2-methoxyphenyl]ureido]hexanoic acid ethyl ester

6-aminohexanoic acid hydrochloride

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