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

• ChemBase ID: 111854
• Molecular Formular: C17H28O8S4
• Molecular Mass: 488.65942
• Monoisotopic Mass: 488.06670186
• SMILES: SCCC(=O)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
• Canonical SMILES: SCCC(=O)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
• InChI: InChI=1S/C17H28O8S4/c18-13(1-5-26)22-9-17(10-23-14(19)2-6-27,11-24-15(20)3-7-28)12-25-16(21)4-8-29/h26-29H,1-12H2
• InChIKey: JOBBTVPTPXRUBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-sulfanylpropanoyl)oxy]-2,2-bis({[(3-sulfanylpropanoyl)oxy]methyl})propyl 3-sulfanylpropanoate
• IUPAC Traditional name: 3-[(3-sulfanylpropanoyl)oxy]-2,2-bis({[(3-sulfanylpropanoyl)oxy]methyl})propyl 3-sulfanylpropanoate
• Synonyms: PENTAERYTHRITOL TETRA (3-MERCAPTO PROPIONATE); Pentaerythritol tetrakis(3-mercaptopropionate); 季戊四醇四-3-巯基丙酸酯

Database IDs

• CAS Number: 7575-23-7
• EC Number: 231-472-8
• MDL Number: MFCD00022104
• Beilstein Number: 2312625
• PubChem SID: 162097190; 24887027; 24863819
• PubChem CID: 82056

CALCULATED PROPERTIES

• Acid pKa: 9.50985
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.710412
• LogD (pH = 7.4): 1.707325
• Log P: 1.7104515
• Molar Refractivity: 118.0545 cm^3
• Polarizability: 47.49229 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 275 °C/1 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.28 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.531(lit.); n20/D 1.532

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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%; ≥96.0% (T)
• Grade: purum
• Linear Formula: (HSCH2CH2COOCH2)4C

DETAILS

MP Biomedicals - 05221365

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 381462

Packaging
100, 500 mL in glass bottle
Protocols & Applications
The Progress in Development of Dental Restorative Materials