2-Methylbutyl isothiocyanate

Base Information

• Chemical Name: 2-Methylbutyl isothiocyanate
• CAS No.: 4404-51-7
• Molecular Formula: C6H11NS
• Molecular Weight: 129.226
• Hs Code.: 2930909090
• European Community (EC) Number: 641-325-3
• DSSTox Substance ID: DTXSID80963164
• Nikkaji Number: J475.311I
• Wikidata: Q82944978
• Mol file: 4404-51-7.mol

Synonyms:2-Methylbutyl isothiocyanate;4404-51-7;1-Isothiocyanato-2-methylbutane;2-METHYLBUTylisoTHIOCYANATE;2-Methylbutylisothiocyanat;SCHEMBL3123999;DTXSID80963164;1-Isothiocyanato-2-methylbutane #;STR04869;MFCD00060414;AKOS009157805;FT-0613023;EN300-2510161;4736-57-6

Chemical Property of 2-Methylbutyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.973mmHg at 25°C
• Refractive Index: 1.484
• Boiling Point: 185.1 °C at 760 mmHg
• Flash Point: 59.4 °C
• PSA: 44.45000
• Density: 0.92 g/cm³
• LogP: 2.13530
• Sensitive.: Moisture Sensitive
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 129.06122053
• Heavy Atom Count: 8
• Complexity: 94.7

Purity/Quality:

98%Min ^*data from raw suppliers

2-MethylbutylIsothiocyanate ^*data from reagent suppliers

Safty Information:

• Statements: 23/24/25
• Safety Statements: 36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)CN=C=S

Technology Process of 2-Methylbutyl isothiocyanate

There total 2 articles about 2-Methylbutyl isothiocyanate 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:

(S)-2-(2-methyl-butyl)-isoindole-1,3-dione (104835-33-8) → (S)-2-Methyl-butyl-isothiocyanat (4404-51-7)

Guidance literature:

Multi-step reaction with 2 steps

1: N₂H₄*H₂O / methanol / Heating

2: CHCl₃

With hydrazine hydrate; In methanol; chloroform;

Reference yield:

thiophosgene (463-71-8) + (S)-2-methylbutylamine (34985-37-0) → (S)-2-Methyl-butyl-isothiocyanat (4404-51-7)

Guidance literature:

In chloroform;

Reference yield: 93.0%

1-isothiocyanato-2-methylbutane (4404-51-7) + p-toluic hydrazide (3619-22-5) → 1-{4-methyl-benzoyl}-4-(2-methyl-butyl)-thiosemicarbazide (935291-33-1)

Guidance literature:

at 50 - 80 ℃; for 4 - 10h;

upstream raw materials:

thiophosgene

(S)-2-methylbutylamine

(S)-2-(2-methyl-butyl)-isoindole-1,3-dione

Downstream raw materials:

1-{4-methyl-benzoyl}-4-(2-methyl-butyl)-thiosemicarbazide

1-[(4-{2-[(3-chlorophenyl)amino]pyrimidin-4-yl}pyridin-2-yl)methyl]-3-(2-methylbutyl)thiourea