1-Isothiocyanato-3-methylbutane

Base Information

• Chemical Name: 1-Isothiocyanato-3-methylbutane
• CAS No.: 628-03-5
• Molecular Formula: C6H11NS
• Molecular Weight: 129.226
• Hs Code.: 2930909090
• European Community (EC) Number: 671-299-9
• UNII: HLP916O2C9
• DSSTox Substance ID: DTXSID00211876
• Nikkaji Number: J95.715A
• Wikidata: Q27279995
• Metabolomics Workbench ID: 45442
• Mol file: 628-03-5.mol

Synonyms:3-Methylbutyl isothiocyanate;1-Isothiocyanato-3-methylbutane;628-03-5;isoamyl isothiocyanate;Butane, 1-isothiocyanato-3-methyl-;UNII-HLP916O2C9;HLP916O2C9;3-methylbutylisothiocyanate;Isoamylisothiocyanat;ISOPENTYL ISOTHIOCYANATE;SCHEMBL1679686;FEMA NO. 4423;1-isothiocyanato-3-methyl-butane;DTXSID00211876;1-Isothiocyanato-3-methylbutane #;ISOAMYL ISOTHIOCYANATE [FHFI];MFCD00060419;AKOS000212399;FS-4584;ISOTHIOCYANIC ACID, ISOPENTYL ESTER;FT-0632651;EN300-307433;Q27279995

Chemical Property of 1-Isothiocyanato-3-methylbutane

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
• 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: 92.7

Purity/Quality:

98%min ^*data from raw suppliers

3-MethylbutylIsothiocyanate ^*data from reagent suppliers

Safty Information:

• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CCN=C=S

Technology Process of 1-Isothiocyanato-3-methylbutane

There total 3 articles about 1-Isothiocyanato-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: 97.0%

isopentyl-dithiocarbamic acid ethyl ester (83962-17-8) → isopentyl isothiocyanate (628-03-5) + ethanethiol (75-08-1)

Guidance literature:

at 250 - 260 ℃;

Reference yield:

allyl iodid (556-56-9) + μ-disulfido-1,2-dithio-dicarbonic acid bis-isopentylamide → diallyl disulphide (2179-57-9) + diallyl sulphide (592-88-1) + isopentyl isothiocyanate (628-03-5)

Guidance literature:

Reference yield:

Ag(1+)*SCSNHC5H11(1-)={AgSCSNHC5H11} → silver sulfide + isopentyl isothiocyanate (628-03-5) + hydrogen sulfide (7783-06-4)

Guidance literature:

upstream raw materials:

isopentyl-dithiocarbamic acid ethyl ester

allyl iodid

Downstream raw materials:

N-(4-Chloro-phenyl)-3-[N'-(3-methyl-butyl)-guanidino]-benzamidine

3'-(3-Isoamylthioureido)-3'-deoxythymidine

1-isopentyl-2-thioxo-3-p-tolyl-imidazolidine-4,5-dione

Refernces