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Molecule
1,1′-[2-[[3-(3-Mercapto-1-Oxopropoxy)-2,2-Bis[(3-Mercapto-1-Oxopropoxy)Methyl]Propoxy]Methyl]-2-[(3-Mercapto-1-Oxopropoxy)Methyl]-1,3-Propanediyl] Bis(3-Mercaptopropanoate)
CAS: 25359-71-1 · C28H46O13S6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25359-71-1
- Molecular Formula
- C28H46O13S6
- Molecular Mass
- 783.07 g/mol
Identifiers
CAS Registry Number
25359-71-1
SMILES
O=C(CCS)OCC(COCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
InChI Key
YAAUVJUJVBJRSQ-UHFFFAOYSA-N
InChI
InChI=1S/C28H46O13S6/c29-21(1-7-42)36-15-27(16-37-22(30)2-8-43,17-38-23(31)3-9-44)13-35-14-28(18-39-24(32)4-10-45,19-40-25(33)5-11-46)20-41-26(34)6-12-47/h42-47H,1-20H2
Names and Synonyms
- 1,1′-[2-[[3-(3-Mercapto-1-Oxopropoxy)-2,2-Bis[(3-Mercapto-1-Oxopropoxy)Methyl]Propoxy]Methyl]-2-[(3-Mercapto-1-Oxopropoxy)Methyl]-1,3-Propanediyl] Bis(3-Mercaptopropanoate) Synonym
- Propanoic acid, 3-mercapto-, 1,1′-[2-[[3-(3-mercapto-1-oxopropoxy)-2,2-bis[(3-mercapto-1-oxopropoxy)methyl]propoxy]methyl]-2-[(3-mercapto-1-oxopropoxy)methyl]-1,3-propanediyl] ester Synonym
- Propionic acid, 3-mercapto-, hexaester with dipentaerythritol Synonym
- Propanoic acid, 3-mercapto-, 2-[[3-(3-mercapto-1-oxopropoxy)-2,2-bis[(3-mercapto-1-oxopropoxy)methyl]propoxy]methyl]-2-[(3-mercapto-1-oxopropoxy)methyl]-1,3-propanediyl ester Synonym
- 1,3-Propanediol, 2,2′-(oxydimethylene)bis[2-(hydroxymethyl)-, hexakis(3-mercaptopropionate) Synonym
- 1,1′-[2-[[3-(3-Mercapto-1-oxopropoxy)-2,2-bis[(3-mercapto-1-oxopropoxy)methyl]propoxy]methyl]-2-[(3-mercapto-1-oxopropoxy)methyl]-1,3-propanediyl] bis(3-mercaptopropanoate) Synonym
- Dipentaerythritol hexakis(β-mercaptopropionate) Synonym
- Dipentaerythritol hexakis(3-mercaptopropionate) Synonym
- Epicure QX 60 Synonym
- QX 60 Synonym
- DPMP Synonym
- Dipentaerythritol hexa(3-mercaptopropionate) Synonym
- Bispentaerythritol-ether-hexakis(3-mercaptopropionate) Synonym
- Dipentaerythritol hexa(3-mercaptoproprionate) Synonym
- Thiocure Di-PETMP Synonym
- SG 80 Synonym
- Thiocure 360 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 783.07 g/mol | CAS Common Chemistry |
| 783.065 g/mol | RDKit | |
| 783.023 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC(COC(=O)CCS)(COC(=O)CCS)COCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS)CCS | CAS Common Chemistry |
| InChI | InChI=1S/C28H46O13S6/c29-21(1-7-42)36-15-27(16-37-22(30)2-8-43,17-38-23(31)3-9-44)13-35-14-28(18-39-24(32)4-10-45,19-40-25(33)5-11-46)20-41-26(34)6-12-47/h42-47H,1-20H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YAAUVJUJVBJRSQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1′-[2-[[3-(3-Mercapto-1-oxopropoxy)-2,2-bis[(3-mercapto-1-oxopropoxy)methyl]propoxy]methyl]-2-[(3-mercapto-1-oxopropoxy)methyl]-1,3-propanediyl] bis(3-mercaptopropanoate) | CAS Common Chemistry |
| Heavy Atom Count | 47 | RDKit |
| Hydrogen Bond Acceptors | 19 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 28 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 167.03 Ų | RDKit |
| LogP | 2.1544000000000003 | RDKit |
| 2.1544 | RDKit | |
| Molar Refractivity | 192.25899999999956 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7857 | RDKit |
| 0.79 | chempirical lib | |
| Exact Mass | 782.1262675320002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 783.07 g/mol. Edit any field — others recompute live.
