2,4,6-Trimethylbenzyl mercaptan

Base Information

• Chemical Name: 2,4,6-Trimethylbenzyl mercaptan
• CAS No.: 21411-42-7
• Molecular Formula: C10H14 S
• Molecular Weight: 166.287
• Hs Code.: 2930909090
• European Community (EC) Number: 606-760-5
• NSC Number: 181935
• DSSTox Substance ID: DTXSID40306896
• Nikkaji Number: J1.066.393H
• Wikidata: Q82054203
• Mol file: 21411-42-7.mol

Synonyms:2,4,6-Trimethylbenzyl mercaptan;21411-42-7;(2,4,6-trimethylphenyl)methanethiol;mesitylmethanethiol;Benzenemethanethiol, 2,4,6-trimethyl-;NSC 181935;NSC181935;Benzenemethanethiol,2,4,6-trimethyl-;Trimethylbenzylmercaptane;SCHEMBL509722;DTXSID40306896;MFCD00173911;AKOS009157046;NSC-181935;2,4,6-Trimethylbenzyl mercaptan, 98%;CS-0280361;FT-0609905;EN300-1085542;J-640206;J-800208

Chemical Property of 2,4,6-Trimethylbenzyl mercaptan

Chemical Property:

• Vapor Pressure: 0.0186mmHg at 25°C
• Melting Point: 46-48 °C(lit.)
• Refractive Index: 1.5512 (estimate)
• Boiling Point: 120 °C5 mm Hg(lit.)
• PKA: 9.86±0.10(Predicted)
• Flash Point: 104.7°C
• PSA: 38.80000
• Density: 0.986g/cm³
• LogP: 3.04160
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 166.08162162
• Heavy Atom Count: 11
• Complexity: 110

Purity/Quality:

99.5% ^*data from raw suppliers

2,4,6-Trimethylbenzyl mercaptan 98% ^*data from reagent suppliers

Safty Information:

• Statements: 20/21/22-36/37/38
• Safety Statements: 23-26-36

MSDS Files:

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC(=C(C(=C1)C)CS)C

Technology Process of 2,4,6-Trimethylbenzyl mercaptan

There total 4 articles about 2,4,6-Trimethylbenzyl mercaptan 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-2,4,6-trimethylbenzyl ethanethioate (1439439-12-9) → 2,4,6-trimethylbenzyl mercaptan (21411-42-7)

Guidance literature:

With hydrogenchloride; In methanol; water; for 19h; Reflux; Inert atmosphere;

Reference yield:

2,4,6-trimethylbenzyl alcohol (4170-90-5) → 2,4,6-trimethylbenzyl mercaptan (21411-42-7)

Guidance literature:

Multi-step reaction with 2 steps

1: zinc(II) iodide / dichloromethane / 17 h / Reflux; Inert atmosphere

2: hydrogenchloride / water; methanol / 19 h / Reflux; Inert atmosphere

With hydrogenchloride; zinc(II) iodide; In methanol; dichloromethane; water;

Reference yield:

→ 2,4,6-trimethylbenzyl mercaptan (21411-42-7)

Guidance literature:

With sodium hydroxide;

upstream raw materials:

S-2,4,6-trimethylbenzyl ethanethioate

2,4,6-trimethylbenzyl alcohol

Downstream raw materials:

diethyl-[2-(2,4,6-trimethyl-benzylsulfanyl)-ethyl]-amine

2,3-bis((2,4,6-trimethylbenzyl)thio)naphthalene-1,4-dione

2-ethoxy-3-((2,4,6-trimethylbenzyl)thio)naphthalene-1,4-dione

1,2-bis(2,4,6-trimethylbenzyl)disulfane

Refernces

• 1、 Temple Jr.,smith,Kussner,Montgomery. "Synthesis of imidazo[4,5-b]pyridines and V-triazolo[4,5-b]pyridines. Preparation of 1-deaza-6-thioguanine analogues.". . p. 3784 - 3788. Retrieved 2007/10/05.