2-Isobutyl-1,3-dithiane

Base Information

• Chemical Name: 2-Isobutyl-1,3-dithiane
• CAS No.: 69824-23-3
• Molecular Formula: C8H16S2
• Molecular Weight: 176.347
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID40428800
• Wikidata: Q82241632
• Mol file: 69824-23-3.mol

Synonyms:2-ISOBUTYL-1,3-DITHIANE;69824-23-3;2-(2-methylpropyl)-1,3-dithiane;1,3-Dithiane, 2-(2-methylpropyl)-;SCHEMBL13707653;WGIHYSKTNRQNHP-UHFFFAOYSA-;DTXSID40428800;MFCD00040290;AKOS028108825;BS-22918;CS-0206874;InChI=1/C8H16S2/c1-7(2)6-8-9-4-3-5-10-8/h7-8H,3-6H2,1-2H3

Chemical Property of 2-Isobutyl-1,3-dithiane

Chemical Property:

• Vapor Pressure: 0.0336mmHg at 25°C
• Refractive Index: 1.5315
• Boiling Point: 250.8°C at 760 mmHg
• Flash Point: 101.2°C
• PSA: 50.60000
• Density: 0.999g/cm³
• LogP: 3.22870
• Sensitive.: Hygroscopic
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 176.06934286
• Heavy Atom Count: 10
• Complexity: 85.3

Purity/Quality:

98%Min ^*data from raw suppliers

2-Isobutyl-1,3-dithiane, 97% ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC1SCCCS1

Technology Process of 2-Isobutyl-1,3-dithiane

There total 2 articles about 2-Isobutyl-1,3-dithiane 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: 92.0%

1.3-propanedithiol (109-80-8) + isovaleraldehyde (590-86-3) → 2-(2-methylpropyl)-1,3-dithiane (69824-23-3)

Guidance literature:

With boron trifluoride diethyl etherate; In diethyl ether; at 0 ℃; for 0.166667h;

DOI:10.1016/S0040-4020(01)01149-8

Reference yield:

→ 2-(2-methylpropyl)-1,3-dithiane (69824-23-3)

Guidance literature:

aus 2-Chlor-1,3-dithian (2), sek.-Butylmagnesiumbromid;

DOI:10.1021/jo01325a022

Reference yield: 93.0%

2-(2-methylpropyl)-1,3-dithiane (69824-23-3) → isovaleraldehyde (590-86-3)

Guidance literature:

With silica gel; copper(II) nitrate; In tetrachloromethane; for 0.416667h; Ambient temperature;

DOI:10.1246/cl.1995.507

upstream raw materials:

1.3-propanedithiol

isovaleraldehyde

Downstream raw materials:

isovaleraldehyde

1-(dimethylphenylsilyl)-3-methylbutan-1-one

Refernces

• 1、 -. "Boric acid compound, borate compound and their preparation methods and application". Paragraph 0172; 0173. . Retrieved 2018/12/02.