4-Mercapto-4-methylpentanoic acid

Base Information

• Chemical Name: 4-Mercapto-4-methylpentanoic acid
• CAS No.: 140231-31-8
• Molecular Formula: C6H12O2S
• Molecular Weight: 148.226
• Hs Code.: 2930909090
• European Community (EC) Number: 820-450-9
• DSSTox Substance ID: DTXSID40468847
• Wikidata: Q82296296
• Mol file: 140231-31-8.mol

Synonyms:4-Mercapto-4-methylpentanoic acid;140231-31-8;4-METHYL-4-SULFANYLPENTANOIC ACID;4-MERCAPTO-4-METHYLVALERIC ACID;Pentanoic acid, 4-mercapto-4-methyl-;SCHEMBL444933;4-Mercapto-4-methylpentanoicacid;DTXSID40468847;SYIFSIGCMOMQRB-UHFFFAOYSA-N;4-mercapto-4-methyl-pentanoic acid;Pentanoicacid,4-mercapto-4-methyl-;MFCD18451989;AKOS006371503;BP-22000;EN300-208023;P19032;A902986

Chemical Property of 4-Mercapto-4-methylpentanoic acid

Chemical Property:

• Boiling Point: 256.438 °C at 760 mmHg
• PKA: 4.60±0.10(Predicted)
• Flash Point: 108.89 °C
• PSA: 76.10000
• Density: 1.087 g/cm³
• LogP: 1.55960
• XLogP3: 1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 148.05580079
• Heavy Atom Count: 9
• Complexity: 110

Purity/Quality:

97% ^*data from raw suppliers

4-Mercapto-4-methylpentanoicacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(CCC(=O)O)S

Technology Process of 4-Mercapto-4-methylpentanoic acid

There total 4 articles about 4-Mercapto-4-methylpentanoic 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: 39.0%

4-mercapto-4-methylvaleronitrile (131237-84-8) → 4-mercapto-4-dimethylpentanoic acid (140231-31-8)

Guidance literature:

With sodium hydroxide; In ethanol; water; Heating / reflux;

Reference yield: 39.0%

2,2-dimethylthiirane (3772-13-2) + carbon dioxide (124-38-9,18923-20-1) → 4-mercapto-4-dimethylpentanoic acid (140231-31-8)

Guidance literature:

With sodium hydroxide; n-butyllithium; sodium sulfate; In tetrahydrofuran; hydrogenchloride; ethanol; water; ethyl acetate; acetonitrile;

Reference yield:

thiourea (17356-08-0) + methyl 4-hydroxy-4-methylpentanoate (89795-03-9,7210-38-0) → 4-mercapto-4-dimethylpentanoic acid (140231-31-8)

Guidance literature:

thiourea; methyl 4-hydroxy-4-methylpentanoate; With hydrogenchloride; In water; for 24h; Reflux;

With water; lithium hydroxide; In methanol; Reflux;

upstream raw materials:

4-mercapto-4-methylvaleronitrile

2,2-dimethylthiirane

carbon dioxide

thiourea

Downstream raw materials:

N^2′-deacetyl-N^2′-(4-mercapto-4-methyl-1-oxopentyl)maytansine

N^2'-deacetyl-N^2'-[4-methyl-4-(methyldithio)-1-oxopentyl]maytansine

4-(2-pyridinedisulfide)-4-methylvaleric acid succinimide ester