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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
Loading 3D structure...
Basic Information
CAS Registry Number:
25359-71-1
Molecular Formula:
C28H46O13S6
Molecular Mass:
783.07 g/mol
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)
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
Propionic acid, 3-mercapto-, hexaester with dipentaerythritol
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
1,3-Propanediol, 2,2′-(oxydimethylene)bis[2-(hydroxymethyl)-, hexakis(3-mercaptopropionate)
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)
Dipentaerythritol hexakis(β-mercaptopropionate)
Dipentaerythritol hexakis(3-mercaptopropionate)
Epicure QX 60
QX 60
DPMP
Dipentaerythritol hexa(3-mercaptopropionate)
Bispentaerythritol-ether-hexakis(3-mercaptopropionate)
Dipentaerythritol hexa(3-mercaptoproprionate)
Thiocure Di-PETMP
SG 80
Thiocure 360
Identifiers:
SMILES:
O=C(CCS)OCC(COCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 783.07 g/mol | CAS Common Chemistry |
| 783.065 g/mol | RDKit | |
| 782.1262675320002 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 192.25899999999956 | RDKit |
