tert-Octyl isothiocyanate

Base Information

• Chemical Name: tert-Octyl isothiocyanate
• CAS No.: 17701-76-7
• Molecular Formula: C9H17NS
• Molecular Weight: 171.307
• Hs Code.: 29309099
• European Community (EC) Number: 241-710-2
• NSC Number: 65473
• UNII: YHD3M4V87V
• DSSTox Substance ID: DTXSID90170241
• Nikkaji Number: J287.131I
• Mol file: 17701-76-7.mol

Synonyms:tert-Octyl isothiocyanate;17701-76-7;2-Isothiocyanato-2,4,4-trimethylpentane;1,1,3,3-Tetramethylbutyl isothiocyanate;Pentane, 2-isothiocyanato-2,4,4-trimethyl-;YHD3M4V87V;AI3-23336;EINECS 241-710-2;NSC-65473;Pentane,2-isothiocyanato-2,4,4-trimethyl-;t-octylisothiocyanate;tert-octylisothiocyanate;UNII-YHD3M4V87V;NCIOpen2_000105;SCHEMBL11407871;tert-Octyl isothiocyanate, 97%;DTXSID90170241;NSC65473;MFCD00004817;NSC 65473;AKOS000120645;BP-12950;2-isothiocyanato-2,4,4-trimethyl-pentane;2-Isothiocyanato-2,4,4-trimethylpentane #;FT-0637592;A812230;1,1,3,3-tetramethyl-butyl isothiocyanate;tert-octyl isothiocyanate

Chemical Property of tert-Octyl isothiocyanate

Chemical Property:

• Appearance/Colour: Clear yellow to orange-brown liquid
• Refractive Index: 1.483-1.487
• Boiling Point: 227.7 °C at 760 mmHg
• Flash Point: 89.2 °C
• PSA: 44.45000
• Density: 0.86 g/cm³
• LogP: 3.30400
• Storage Temp.: 0-6°C
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 171.10817072
• Heavy Atom Count: 11
• Complexity: 171

Purity/Quality:

98%min ^*data from raw suppliers

tert-Octylisothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 36/37/38-20/21/22
• Safety Statements: 36/37/39-26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)(C)CC(C)(C)N=C=S

Technology Process of tert-Octyl isothiocyanate

There total 9 articles about tert-Octyl 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: 88.0%

1,1,3,3-tetramethylbutane isonitrile (14542-93-9) → 2-isothiocyanato-2,4,4-trimethylpentane (17701-76-7)

Guidance literature:

With sulfur; Mo(O)(S₂CNEt₂)2; In acetone; at 56 ℃; for 72h;

DOI:10.1021/jo026042i

Reference yield:

2,4,4-trimethyl-1-pentene (107-39-1) → 2-isothiocyanato-2,4,4-trimethylpentane (17701-76-7)

Guidance literature:

In sulfuric acid;

Reference yield:

N,N'-bis-(1,1,3,3-tetramethyl-butyl)-thiourea (6959-72-4) → 2-isothiocyanato-2,4,4-trimethylpentane (17701-76-7)

Guidance literature:

With hydrogenchloride;

DOI:10.1021/ja01598a043

upstream raw materials:

carbon disulfide

tert-Octylamine

N-Methylen-1,1,3,3-tetramethylbutylamin

N,N'-bis-(1,1,3,3-tetramethyl-butyl)-thiourea

Downstream raw materials:

N,N'-bis-(1,1,3,3-tetramethyl-butyl)-thiourea

(1,1,3,3-tetramethyl-butyl)-thiourea

3'-<3-(1,1,3,3-Tetramethylbutyl)thioureido>-3'-deoxythymidine

Refernces

• 1、 Fuentes De Arriba, ngel L.,Herrero, ngel Gmez,Rubio, Omayra H.,Monlen, Laura M.,Simn Rubio, Luis,Alczar, Victoria,Sanz, Francisca,Morn, Joaqun R.. "Chiral recognition with a benzofuran receptor that mimics an oxyanion hole". supporting information. p. 493 - 501. Retrieved 2015/02/19.
• 2、 Adam, Waldemar,Bargon, Rainer M.,Bosio, Sara G.,Schenk, Wolfdieter A.,Stalke, Dietmar. "Direct synthesis of isothiocyanates from isonitriles by molybdenum-catalyzed sulfur transfer with elemental sulfur". . p. 7037 - 7041. Retrieved 2007/10/03.