4-Mercaptobutyric acid

Base Information

• Chemical Name: 4-Mercaptobutyric acid
• CAS No.: 13095-73-3
• Deprecated CAS: 2582013-09-8
• Molecular Formula: C4H8 O2 S
• Molecular Weight: 120.172
• Hs Code.: 2930909090
• European Community (EC) Number: 236-013-5
• DSSTox Substance ID: DTXSID5065350
• Nikkaji Number: J21.897I
• Wikidata: Q81992140
• ChEMBL ID: CHEMBL1076479
• Mol file: 13095-73-3.mol

Synonyms:4-mercaptobutanoic acid;4-mercaptobutyrate;4-mercaptobutyrate monopotassium salt;4-mercaptobutyrate monosodium salt;4-mercaptobutyrate, Calcium salt (2:1);4-mercaptobutyrate, magnesium salt (2:1);4-mercaptobutyrate, parent acid

Chemical Property of 4-Mercaptobutyric acid

Chemical Property:

• Melting Point: 108-110 °C
• Boiling Point: 262.5°Cat760mmHg
• PKA: 4.65±0.10(Predicted)
• Flash Point: 112.6°C
• PSA: 76.10000
• Density: 1.164g/cm³
• LogP: 0.78100
• Solubility.: Chloroform
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 120.02450067
• Heavy Atom Count: 7
• Complexity: 62.7

Purity/Quality:

99.5% ^*data from raw suppliers

4-Mercaptobutyric acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/38
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(CC(=O)O)CS
• Uses: 4-Mercaptobutyric Acid is a useful synthetic intermediate. Acyclic, Alkanes, Building Blocks, Chemical Synthesis, Organic Building Blocks.

Technology Process of 4-Mercaptobutyric acid

There total 11 articles about 4-Mercaptobutyric acid 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: 96.0%

bromobutyric acid (2623-87-2) → 4-mercaptobutyric acid (13095-73-3)

Guidance literature:

With thiourea; sodium hydroxide; In ethanol; water; for 5h; Reflux;

Reference yield:

Thiobutyrolactone (1003-10-7) → 4-mercaptobutyric acid (13095-73-3)

Guidance literature:

With hydrogenchloride; In methanol;

Reference yield:

S-acetyl-4-mercaptobutyric acid (101421-82-3) → 4-mercaptobutyric acid (13095-73-3)

Guidance literature:

With sodium hydroxide;

DOI:10.1111/j.1553-2712.2001.tb00189.x

upstream raw materials:

4-butanolide

thiourea

ethyl 4-mercaptobutanoate

S-acetyl-4-mercaptobutyric acid

Downstream raw materials:

Thiobutyrolactone

5,6-dithia-decanedioic acid

4-(pyridin-2-yldisulfanyl)butanoic acid

Refernces

• 1、 -. "FILAMENTOUS NANOSTRUCTURES AND THEIR USE FOR TREATMENT OF PULMONARY DISEASE". Paragraph 0163-0164. . Retrieved 2021/04/30.
• 2、 Anderson, Caleb F.,Chakroun, Rami W.,Cui, Honggang,Sneider, Alexandra,Wang, Feihu,Wirtz, Denis,Wu, Pei-Hsun. "Supramolecular Design of Unsymmetric Reverse Bolaamphiphiles for Cell-Sensitive Hydrogel Degradation and Drug Release". supporting information. p. 4434 - 4442. Retrieved 2020/02/11.