1188414-55-2

Basic information

• Product Name: Toluene-4-sulfonic acid 2-methyl-hexyl ester
• Synonyms: Toluene-4-sulfonic acid 2-methyl-hexyl ester
• CAS NO: 1188414-55-2
• Molecular Weight: 270.393
• Mol File: 1188414-55-2.mol
• Article Data: 3

Chemical Properties

• CAS DataBase Reference: Toluene-4-sulfonic acid 2-methyl-hexyl ester(CAS DataBase Reference)
• NIST Chemistry Reference: Toluene-4-sulfonic acid 2-methyl-hexyl ester(1188414-55-2)
• EPA Substance Registry System: Toluene-4-sulfonic acid 2-methyl-hexyl ester(1188414-55-2)

Safety Data

• Hazardous Substances Data: 1188414-55-2(Hazardous Substances Data)

Upstream product

• 53179-96-7 butyl-methyl-malonic acid 
• 55114-29-9 butylmethylpropanedioic acid diethyl ester 
• 2177-81-3 methyl 2-methylcaproate 
• 4536-23-6 2-methylhexanoic acid 
• 624-22-6 2-methylhexan-1-ol 
• 98-59-9 p-toluenesulfonyl chloride 

Downstream Products

• 17001-24-0 12-methylhexadecanoic acid 
• 101258-57-5 1-bromo-2-methylhexane 

Relevant articles and documents

Structure-odor correlations in homologous series of alkanethiols and attempts to predict odor thresholds by 3d-qsar studies

Homologous series of alkane-1-thiols, alkane-2-thiols, alkane-3-thiols, 2-methylalkane-1-thiols, 2-methylalkane-3-thiols, 2-methylalkane-2-thiols, and alkane-1,??-dithiols were synthesized to study the influence of structural changes on odor qualities and odor thresholds. In particular, the odor thresholds were strongly influenced by steric effects: In all homologous series a minimum was observed for thiols with five to seven carbon atoms, whereas increasing the chain length led to an exponential increase in the odor threshold. Tertiary alkanethiols revealed clearly lower odor thresholds than found for primary or secondary thiols, whereas neither a second mercapto group in the molecule nor an additional methyl substitution lowered the threshold. To investigate the impact of the SH group, odor thresholds and odor qualities of thiols were compared to those of the corresponding alcohols and (methylthio)alkanes. Replacement of the SH group by an OH group as well as S-methylation of the thiols significantly increased the odor thresholds. By using comparative molecular field analysis, a 3D quantitative structure-activity relationship model was created, which was able to simulate the odor thresholds of alkanethiols in good agreement with the experimental results. NMR and mass spectrometric data for 46 sulfur-containing compounds are additionally supplied.

Synthesis of methyl branched fatty acid

-