3-Mercaptopropionic acid 2-ethylhexyl ester

• CAS: 50448-95-8
• Catalog Number: ACM50448958
• Category: Other Products
• Molecular Weight: 218.36g/mol
• Molecular Formula: C11H22O2S
• Description: Clear colourless to pale yellow liquid; Sweet penetrating aroma
• IUPAC Name: 2-ethylhexyl 3-sulfanylpropanoate
• SMILES: CCCCC(CC)COC(=O)CCS
• InChI: InChI=1S/C11H22O2S/c1-3-5-6-10(4-2)9-13-11(12)7-8-14/h10,14H,3-9H2,1-2H3
• InChI Key: SUODCTNNAKSRHB-UHFFFAOYSA-N
• Density: 0.964-0.970 (20?°)
• Solubility: Practically insoluble or insoluble in water;Soluble (in ethanol)
• Complexity: 148
• Covalently-Bonded Unit Count: 1
• EC Number: 256-589-1
• Exact Mass: 218.134051g/mol
• Formal Charge: 0
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Heavy Atom Count: 14
• Monoisotopic Mass: 218.134051g/mol
• Refractive Index: 1.458-1.464
• Rotatable Bond Count: 9
• XLogP3: 3.5

Synthetic Use

Downstream Synthesis Route 1

• 50448-95-8
• 189035-22-1

• 1156468-65-3

Reference: [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7480 - 7501
[2]Patent: WO2009/65035,2009,A1 .Location in patent: Page/Page column 155-156

Downstream Synthesis Route 2

• 5279-32-3
• 50448-95-8

• 1289181-45-8

Reference: [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7480 - 7501

* For details of the synthesis route, please refer to the original source to ensure accuracy.