Pentyl isothiocyanate

Base Information

• Chemical Name: Pentyl isothiocyanate
• CAS No.: 629-12-9
• Molecular Formula: C6H11NS
• Molecular Weight: 129.226
• European Community (EC) Number: 211-075-6
• UNII: KL6U8NL15R
• DSSTox Substance ID: DTXSID10212071
• Nikkaji Number: J95.714C
• Wikidata: Q27282319
• Metabolomics Workbench ID: 48190
• ChEMBL ID: CHEMBL1814589
• Mol file: 629-12-9.mol

Synonyms:Pentyl isothiocyanate;629-12-9;1-Isothiocyanatopentane;n-Amyl isothiocyanate;1-pentyl isothiocyanate;Amyl isothiocyanate;n-Pentyl isothiocyanate;pentylisothiocyanate;1-isothiocyanato-pentane;UNII-KL6U8NL15R;Pentane, 1-isothiocyanato-;KL6U8NL15R;EINECS 211-075-6;n-AmylIsothiocyanate;MFCD00014444;1-Isothiocyanatopentane #;SCHEMBL175645;CHEMBL1814589;FEMA NO. 4417;DTXSID10212071;AMYL ISOTHIOCYANATE [FHFI];BBL027805;GEO-02897;STK802154;AKOS000212508;ISOTHIOCYANIC ACID, PENTYL ESTER;BP-12930;FT-0632660;Q27282319

Chemical Property of Pentyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.649mmHg at 25°C
• Refractive Index: 1.4965
• Boiling Point: 193.4 °C at 760 mmHg
• Flash Point: 65.2 °C
• PSA: 44.45000
• Density: 0.91 g/cm³
• LogP: 2.27940
• Sensitive.: Moisture Sensitive
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 129.06122053
• Heavy Atom Count: 8
• Complexity: 84.5

Purity/Quality:

99% ^*data from raw suppliers

PentylIsothiocyanate ^*data from reagent suppliers

Safty Information:

• Statements: 10-22-23-36/37/38-42
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCN=C=S

Technology Process of Pentyl isothiocyanate

There total 9 articles about Pentyl 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: 98.0%

carbon disulfide (75-15-0,12122-00-8) + n-Pentylamine (110-58-7) → pentyl isothiocyanate (629-12-9)

Guidance literature:

carbon disulfide; n-Pentylamine; With tetra-(n-butyl)ammonium iodide; In dimethyl sulfoxide; for 0.166667h; Green chemistry;

With iodine; In dimethylsulfoxide-d6; at 20 ℃; for 0.25h; Green chemistry;

DOI:10.1080/00304948.2021.1975487

Reference yield: 93.0%

chloroformic acid ethyl ester (541-41-3) + n-Pentylamine (110-58-7) → pentyl isothiocyanate (629-12-9)

Guidance literature:

With hydrogenchloride; carbon disulfide; triethylamine; In chloroform;

Reference yield: 90.0%

1-nitrohexane (646-14-0) + thiourea (17356-08-0) → pentyl isothiocyanate (629-12-9)

Guidance literature:

With p-chlorphenylisocyanate; triethylamine; In benzene; for 5h; Heating;

DOI:10.1080/00397919408011704

upstream raw materials:

thiophosgene

n-Pentylamine

carbon disulfide

1-nitrohexane

Downstream raw materials:

1-carbamoyl-4-pentyl thiosemicarbazide

Refernces

• 1、 Nickisch,Conen,Gabrielsen,Meier. "A more sustainable isothiocyanate synthesis by amine catalyzed sulfurization of isocyanides with elemental sulfur". . p. 3134 - 3142. Retrieved 2021/01/28.
• 2、 Li, Deguang,Shu, Yanan,Li, Pingliang,Zhang, Wenbing,Ni, Hanwen,Cao, Yongsong. "Synthesis and structure-activity relationships of aliphatic isothiocyanate analogs as antibiotic agents". . p. 3119 - 3125. Retrieved 2013/07/11.