2,2-bis({[(3-sulfanylpropanoyl)oxy]methyl})butyl 3-sulfanylpropanoate

• ChemBase ID: 150175
• Molecular Formular: C15H26O6S3
• Molecular Mass: 398.55834
• Monoisotopic Mass: 398.08915155
• SMILES: CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
• Canonical SMILES: SCCC(=O)OCC(COC(=O)CCS)(COC(=O)CCS)CC
• InChI: InChI=1S/C15H26O6S3/c1-2-15(9-19-12(16)3-6-22,10-20-13(17)4-7-23)11-21-14(18)5-8-24/h22-24H,2-11H2,1H3
• InChIKey: IMQFZQVZKBIPCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-bis({[(3-sulfanylpropanoyl)oxy]methyl})butyl 3-sulfanylpropanoate
• IUPAC Traditional name: 2,2-bis({[(3-sulfanylpropanoyl)oxy]methyl})butyl 3-sulfanylpropanoate
• Synonyms: Trimethylolpropane tris(3-mercaptopropionate); 三羟甲基丙烷三(3-巯基丙酸酯)

Database IDs

• CAS Number: 33007-83-9
• EC Number: 251-336-1
• MDL Number: MFCD00046842
• PubChem SID: 162244336; 24863821
• PubChem CID: 118379

CALCULATED PROPERTIES

• Acid pKa: 9.6347885
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.3235023
• LogD (pH = 7.4): 2.321187
• Log P: 2.3235319
• Molar Refractivity: 99.2991 cm^3
• Polarizability: 39.909767 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 220 °C/0.3 mmHg(lit.)
• Flash Point: 204.8 °F; 96 °C
• Density: 1.21 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.518(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95.0%
• Linear Formula: (HSCH2CH2CO2CH2)3CC2H5

DETAILS

Sigma Aldrich - 381489

Packaging
100, 500 mL in glass bottle