3-(2H3)methyl-3-sulfanyl(4,4,4-2H3)butyl formate

• ChemBase ID: 172773
• Molecular Formular: C6H12O2S
• Molecular Mass: 148.22328
• Monoisotopic Mass: 148.05580062
• SMILES: SC(CCOC=O)(C)C
• Canonical SMILES: O=COCCC(S)(C)C
• InChI: InChI=1S/C6H12O2S/c1-6(2,9)3-4-8-5-7/h5,9H,3-4H2,1-2H3
• InChIKey: VTAPYUYITKYXJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(^2H₃)methyl-3-sulfanyl(4,4,4-^2H₃)butyl formate
• IUPAC Traditional name: 3-(^2H₃)methyl-3-sulfanyl(4,4,4-^2H₃)butyl formate
• Synonyms: 3-Mercapto-3-methyl-1-butanol-d6 1-Formate; 3-Mercapto-3-methylbutyl-d6 Formate

Database IDs

• CAS Number: 162404-32-2
• PubChem SID: 164228683
• PubChem CID: 71750015

CALCULATED PROPERTIES

• Acid pKa: 9.969571
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.98465884
• LogD (pH = 7.4): 0.9835882
• Log P: 0.98467255
• Molar Refractivity: 39.264 cm^3
• Polarizability: 15.614359 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Clear Colorless Oil

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - M253542

Labelled 3-Mercapto-3-methylbutyl Formate (M253540). 3-Mercapto-3-methylbutyl formate is one of the major odor-active thiol in pan-roasted white sesame seeds.

REFERENCES

• Czerny, M., et al.: J .Agric. Food Chem., 47, 695 (1999)
• Steinhaus, M., et al.: Eur. Food Res. Technol., 226, 45 (1999)
• Tamura, H., et al.: Agric. Food Chem., 2010, 58, 7368 (1999)