3-Mercapto-2-methylpentanal

Base Information

• Chemical Name: 3-Mercapto-2-methylpentanal
• CAS No.: 227456-28-2
• Molecular Formula: C₆H₁₂OS
• Molecular Weight: 132.227
• European Community (EC) Number: 639-623-3
• UNII: 04LG18GGDN
• DSSTox Substance ID: DTXSID80945425
• Nikkaji Number: J1.340.023G
• Wikidata: Q27247657
• Metabolomics Workbench ID: 46858
• Mol file: 227456-28-2.mol

Synonyms:3-Mercapto-2-methylpentanal;227456-28-2;2-methyl-3-sulfanylpentanal;Pentanal, 3-mercapto-2-methyl-;FEMA no. 3994;3-Mercapto-2-methylpentanal [FHFI];UNII-04LG18GGDN;04LG18GGDN;3-Mercapto-2-methyl pentanal;2-methyl-3-sulanylpentanal;2-Methyl-3-mercaptopentanal;SCHEMBL2865536;DTXSID80945425;CHEBI:173357;AKOS015897569;FT-0655655;A816335;Q27247657

Chemical Property of 3-Mercapto-2-methylpentanal

Chemical Property:

• Vapor Pressure: 0.98mmHg at 25°C
• Refractive Index: 1.454
• Boiling Point: 178.6°Cat760mmHg
• PKA: 10.18±0.10(Predicted)
• Flash Point: 61.8°C
• PSA: 55.87000
• Density: 0.946g/cm³
• LogP: 1.52980
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 132.06088618
• Heavy Atom Count: 8
• Complexity: 72.9

Purity/Quality:

99% ^*data from raw suppliers

3-MERCAPTO-2-METHYLPENTANAL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C(C)C=O)S
• Sources: Detected in various foods including green onion, garden onions (Allium cepa), onion-family vegetables, red onion, and welsh onions (Allium fistulosum).
• Chemical Composition: Belongs to the class of alkylthiols, organic compounds containing the thiol functional group linked to an alkyl chain.
• Uses: Used as a food additive, typically a colorless to yellow viscous liquid.

Technology Process of 3-Mercapto-2-methylpentanal

There total 2 articles about 3-Mercapto-2-methylpentanal 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-methyl-2-pentenal (14250-96-5,16958-22-8,623-36-9) → 3-mercapto-2-methylpentanal (227456-28-2)

Guidance literature:

With hydrogen sulfide; triethylamine; hydroquinone; In tetrahydrofuran; at 40 ℃; for 6h;

DOI:10.1021/jf9908291

Reference yield:

→ 3-mercapto-2-methylpentanal (227456-28-2)

Guidance literature:

upstream raw materials:

2-methyl-2-pentenal

Refernces

• 1、 Widder, Sabine,Luentzel, Christopher Sabater,Dittner, Thomas,Pickenhagen, Wilhelm. "3-mercapto-2-methylpentan-1-ol, a new powerful aroma compound". . p. 418 - 423. Retrieved 2007/10/03.