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3-(benzylsulfanyl)-3-methylbutanoic acid is a chemical compound with the molecular formula C12H16O2S. It is a derivative of butanoic acid, featuring a benzylsulfanyl group attached to the third carbon and a methyl group on the same carbon, making it a 3-methylbutanoic acid. This organic compound is characterized by its potential applications in pharmaceuticals and chemical research, particularly in the synthesis of various compounds due to its unique functional groups. The benzylsulfanyl group provides a sulfur-carbon bond, which can be involved in various chemical reactions, while the carboxylic acid group offers reactivity typical of acids, such as esterification and amidation. The compound's structure and properties make it a versatile building block in organic synthesis and a subject of interest in the development of new drugs and materials.

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  • 7536-39-2 Structure
  • Basic information

    1. Product Name: 3-(benzylsulfanyl)-3-methylbutanoic acid
    2. Synonyms: 3-(Benzylsulfanyl)-3-methylbutanoic acid; butanoic acid, 3-methyl-3-[(phenylmethyl)thio]-
    3. CAS NO:7536-39-2
    4. Molecular Formula: C12H16O2S
    5. Molecular Weight: 224.3192
    6. EINECS: N/A
    7. Product Categories: N/A
    8. Mol File: 7536-39-2.mol
  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: 362.2°C at 760 mmHg
    3. Flash Point: 172.9°C
    4. Appearance: N/A
    5. Density: 1.139g/cm3
    6. Vapor Pressure: 7E-06mmHg at 25°C
    7. Refractive Index: 1.561
    8. Storage Temp.: N/A
    9. Solubility: N/A
    10. CAS DataBase Reference: 3-(benzylsulfanyl)-3-methylbutanoic acid(CAS DataBase Reference)
    11. NIST Chemistry Reference: 3-(benzylsulfanyl)-3-methylbutanoic acid(7536-39-2)
    12. EPA Substance Registry System: 3-(benzylsulfanyl)-3-methylbutanoic acid(7536-39-2)
  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 7536-39-2(Hazardous Substances Data)

7536-39-2 Usage

Check Digit Verification of cas no

The CAS Registry Mumber 7536-39-2 includes 7 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 4 digits, 7,5,3 and 6 respectively; the second part has 2 digits, 3 and 9 respectively.
Calculate Digit Verification of CAS Registry Number 7536-39:
(6*7)+(5*5)+(4*3)+(3*6)+(2*3)+(1*9)=112
112 % 10 = 2
So 7536-39-2 is a valid CAS Registry Number.

7536-39-2SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 19, 2017

Revision Date: Aug 19, 2017

1.Identification

1.1 GHS Product identifier

Product name 3-benzylsulfanyl-3-methylbutanoic acid

1.2 Other means of identification

Product number -
Other names -

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:7536-39-2 SDS

7536-39-2Relevant articles and documents

FATTY ACID CYSTEAMINE CONJUGATES OF CFTR MODULATORS AND THEIR USE IN TREATING MEDICAL DISORDERS

-

Paragraph 00203, (2016/06/14)

The invention relates to fatty acid cysteamine conjugates of a CFTR modulator, compositions comprising a fatty acid cysteamine conjugate of a CFTR modulator, and methods for using such conjugates and compositions to treat disease, such as a disease caused

Synthesis and characterization of an unsymmetrical cobalt(III) active site analogue of nitrile hydratase

Angelosante, Jennifer K.,Schopp, Lauren M.,Lewis, Breia J.,Vitalo, Amber D.,Titus, Dustin T.,Swanson, Rebecca A.,Stanley, April N.,Abolins, Brendan P.,Frome, Michelle J.,Cooper, Lisa E.,Tierney, David L.,Moore, Curtis,Rheingold, Arnold L.,Daley, Christopher J. A.

experimental part, p. 937 - 947 (2012/05/04)

The design, synthesis, and characterization of an unsymmetrical diamidato-dithiol ligand (H4 1, where the hydrogen atoms represent deprotonatable amide and thiol protons) and its cobalt(III) complex, a synthetic analogue of the cobalt-containin

Unsaturated hydroxyalkylquinoline acids as leukotriene antagonists

-

, (2008/06/13)

Compounds having the formula I: STR1 are leukotriene antagonists and inhibitors of leukotriene biosynthesis. These compounds are useful as anti-asthmatic, anti-allergic, anti-inflammatory, and cytoprotective agents. They are also useful in treating angina, cerebral spasm, glomerular nephritis, hepatitis, endotoxemia, uveitis, and allograft rejection.

Fluorinated hydroxyalkylquinoline acids as leukotriene antagonists

-

, (2008/06/13)

Compounds having the formula I: STR1 are leukotriene antagonists and inhibitors of leukotriene biosynthesis. These compounds are useful as anti-asthmatic, anti-allergic, anti-inflammatory, and cytoprotective agents. They are also useful in treating angina, cerebral spasm, glomerular nephritis, hepatitis, endotoxemia, uveitis, and allograft rejection.

HYDROXYALKYLQUINOLINE ETHER ACIDS AS LEUKOTRIENE ANTAGONISTS

-

, (2008/06/13)

Compounds having the formula I: STR1 are leukotriene antagonists and inhibitors of leukotriene biosynthesis. These compounds are useful as anti-asthmatic, anti-allergic, anti-inflammatory, and cytoprotective agents. They are also useful in treating angina

Synthesis and pharmacological activities of novel cyclic disulfide and cyclic sulfide derivatives as hepatoprotective agents

Ito,Ota,Suhara,Tabashi,Kawashima

, p. 1066 - 1073 (2007/10/02)

In order to search for anti-hepatitis drugs, we synthesized a series of eight- and nine-membered cyclic disulfides (1) and six- and seven-membered cyclic sulfides (2) and evaluated them for ability to reduce mortality in the model of acute hepatic failure

Synthetic Approaches towards the Novel 1,3-Dioxo-1,2-dithiolane Moiety in the Antitumour Antibiotic Substance Leinamycin

Pattenden, Gerald,Shuker, Anthony J.

, p. 1215 - 1222 (2007/10/02)

A number of complementary synthetic approaches to the β-thiolactone intermediate 9 for elaboration to the novel 1,3-dioxo-1,2-dithiolane moiety 6 found in the antitumour antibiotic substance leinamycin 1 are described.Thus, deprotection of the benzylthio ether produced from 3-methylbut-2-enoic acid and toluene-α-thiol, leads to the mercapto acid 12 which on cyclisation produces the thiolactone 13. α-Methylation of the thiolactone 13, followed by α-oxygenation then gives rise to the substituted β-thiolactone 9.The β-thiolactone 9 is also produced when: (i) thesodium glycidate 17 is stirred with sodium sulfide leading to 18, followed by thiolactonisation; (ii) thioacetone is treated with the ketene derived from 2-acetoxypropanoyl chloride; and (iii) by irradiation of 3-methyl-2-trimethylsilyloxybut-2-ene 22 with thiophosgene leading to 23, followed by hydrolysis.The β-thiolactone 9 is then converted in three steps into the 1,3-dioxo-1,2-dithiolane 6 by: (i) ring opening to the thioic acid 15, using hydrogen sulfide-triethylamine; (ii) ring closure of 15 to 8 in the presence of aqueous ferric chloride; and finally (iii) oxidation using dimethyldioxirane.Treatment of the ethyl glycidate 19 with disodium disulfide in hot ethanol for 3 days provides the 1,2-dithiolane 8 directly, but in low yields (11-15percent).When the aforementioned reaction sequences are translated to the glycidate 24, derived from 4-methylcyclohex-3-enone and α-chloropropanoic acid, the syntheses of the key intermediates 25, 27 and 26 en route to the spiro-fused 1,3-dioxo-1,2-dithiolane 7 and leinamycin 1 (see Scheme 1) were secured.

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