Ethyl dibunate

Base Information

• Chemical Name: Ethyl dibunate
• CAS No.: 5560-69-0
• Molecular Formula: C20H28 O3 S
• Molecular Weight: 348.507
• European Community (EC) Number: 226-931-4
• UNII: 357SRL1981
• DSSTox Substance ID: DTXSID20204144
• Nikkaji Number: J7.993F
• Wikidata: Q27256439
• NCI Thesaurus Code: C166640
• ChEMBL ID: CHEMBL2106606
• Mol file: 5560-69-0.mol

Synonyms:ETHYL DIBUNATE;Neodyne;5560-69-0;Tussets;Aethyli dibunas;NDR 304;dibunate ethyl;Dibunate d'ethyle [INN-French];Dibunate d'ethyle;Dibunato de etilo;Ethylis dibunas [INN-Latin];Dibunato de etilo [INN-Spanish];Ethyl dibunate [USAN:INN:BAN];ethyl 3,6-ditert-butylnaphthalene-1-sulfonate;EINECS 226-931-4;Ethyl 3,6-di-tert-butyl-1-naphthalenesulfonate;BRN 2393311;UNII-357SRL1981;C20H28O3S;NDR-304;1-Naphthalenesulfonic acid, 3,6-bis(1,1-dimethylethyl)-, ethyl ester;357SRL1981;Ethyl 3,6-bis(1,1-dimethylethyl)-1-naphthalenesulfonate;1-Naphthalenesulfonic acid, 3,6-di-tert-butyl-, ethyl ester;Ethyldibunat;Neodyne (TN);ETHYL DIBUNATE [MI];Ethyl dibunate (USAN/INN);ETHYL DIBUNATE [INN];ETHYL DIBUNATE [USAN];SCHEMBL636965;CHEMBL2106606;DTXSID20204144;CHEBI:135476;Ethyl dibunate [USAN:BAN:INN];LS-94904;D04089;Q27256439;3,6-di-tert-butyl-1-naphthalenesulfonic acid ethyl ester;ETHYL 3,6-DI-TERT-BUTYL-1-NAPHTHALENESULPHONATE;3,6-Bis(1,1-dimethylethyl)-1-naphthalenesulfonic acid ethyl ester

Chemical Property of Ethyl dibunate

Chemical Property:

• Vapor Pressure: 2.45E-08mmHg at 25°C
• Melting Point: 138-139°
• Refractive Index: 1.5460 (estimate)
• Boiling Point: 463.7°Cat760mmHg
• Flash Point: 234.3°C
• PSA: 51.75000
• Density: 1.083g/cm³
• LogP: 6.24080
• XLogP3: 6.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 348.17591592
• Heavy Atom Count: 24
• Complexity: 519

Purity/Quality:

99% ^*data from raw suppliers

ETHYL DIBUNATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOS(=O)(=O)C1=C2C=CC(=CC2=CC(=C1)C(C)(C)C)C(C)(C)C
• Uses: Antitussive.

Technology Process of Ethyl dibunate

There total 5 articles about Ethyl dibunate 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:

2,7-di-tert-butylnaphthalene (10275-58-8) → 3,6-bis(1,1-dimethylethyl)-1-naphthalenesulfonic acid, ethyl ester (5560-69-0)

Guidance literature:

Multi-step reaction with 3 steps

1: ClSO₃H

2: SOCl₂ / dimethylformamide

3: Py

With pyridine; chlorosulfonic acid; thionyl chloride; In N,N-dimethyl-formamide;

DOI:10.1139/v61-088

Reference yield:

2,7-Di-tert.-butyl-naphthalinsulfonsaeure-(4) (6165-22-6) → 3,6-bis(1,1-dimethylethyl)-1-naphthalenesulfonic acid, ethyl ester (5560-69-0)

Guidance literature:

Multi-step reaction with 2 steps

1: SOCl₂ / dimethylformamide

2: Py

With pyridine; thionyl chloride; In N,N-dimethyl-formamide;

DOI:10.1139/v61-088

Reference yield:

Sodium; 3,6-di-tert-butyl-naphthalene-1-sulfonate → 3,6-bis(1,1-dimethylethyl)-1-naphthalenesulfonic acid, ethyl ester (5560-69-0)

Guidance literature:

Multi-step reaction with 4 steps

1: aq. H₂SO₄ / 150 - 160 °C

2: ClSO₃H

3: SOCl₂ / dimethylformamide

4: Py

With pyridine; chlorosulfonic acid; thionyl chloride; sulfuric acid; In N,N-dimethyl-formamide;

DOI:10.1139/v61-088

upstream raw materials:

ethanol

2,7-Di-tert.-butyl-naphthalin-sulfonylchlorid-⁽⁴⁾

2,7-di-tert-butylnaphthalene

2,7-Di-tert.-butyl-naphthalinsulfonsaeure-⁽⁴⁾