(2S)-2-isocyanato-3-methylbutane

Base Information

• Chemical Name: (2S)-2-isocyanato-3-methylbutane
• CAS No.: 749261-38-9
• Molecular Formula: C₆H₁₁NO
• Molecular Weight: 113.159
• Hs Code.: 2929109000
• DSSTox Substance ID: DTXSID40426982
• Mol file: 749261-38-9.mol

Synonyms:749261-38-9;(2S)-2-isocyanato-3-methylbutane;(S)-(+)-3-Methyl-2-butyl isocyanate;(S)-3-METHYL-2-BUTYL ISOCYANATE;(2S)-2-isocyanato-3-methyl-butane;SCHEMBL1787704;DTXSID40426982;UCSWKSXDJYECKQ-LURJTMIESA-N;GEO-02779;MFCD05664134;AKOS017343073;AS-81171

Chemical Property of (2S)-2-isocyanato-3-methylbutane

Chemical Property:

• Vapor Pressure: 13mmHg at 25°C
• Refractive Index: 1.436
• Boiling Point: 123.9°C at 760 mmHg
• Flash Point: 28.3°C
• PSA: 29.43000
• Density: 0.88g/cm³
• LogP: 1.36670
• Sensitive.: Moisture Sensitive
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 113.084063974
• Heavy Atom Count: 8
• Complexity: 103

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Statements: 20/22-36/37/38-42
• Safety Statements: 23-26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C(C)N=C=O
• Isomeric SMILES: C[C@@H](C(C)C)N=C=O

Technology Process of (2S)-2-isocyanato-3-methylbutane

There total 2 articles about (2S)-2-isocyanato-3-methylbutane 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-amino-3-methylbutane (598-74-3) + trichloromethyl chloroformate (503-38-8) → 1,2-dimethyl-propyl isocyanate (42514-42-1,749261-38-9)

Guidance literature:

With pyrographite; In ethyl acetate; for 5h; Heating;

DOI:10.1021/jm020910m

Reference yield:

phosgene (75-44-5) → 1,2-dimethyl-propyl isocyanate (42514-42-1,749261-38-9)

Guidance literature:

With chlorobenzene; bei erhoehter Temperatur;

Reference yield:

1,2-dimethyl-propyl isocyanate (42514-42-1,749261-38-9) + (3-Hydroxy-phenyl)-thiocarbamic acid S-methyl ester (19962-05-1) → (1,2-Dimethyl-propyl)-carbamic acid 3-methylsulfanylcarbonylamino-phenyl ester (37801-46-0)

Guidance literature:

With triethylamine; In tetrahydrofuran;

upstream raw materials:

phosgene

2-amino-3-methylbutane

trichloromethyl chloroformate

Downstream raw materials:

(1,2-Dimethyl-propyl)-carbamic acid 3-methylsulfanylcarbonylamino-phenyl ester

Refernces