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Pentaerythritol Tetrakis(2-Mercaptoacetate)
CAS: 10193-99-4 | C13H20O8S4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
10193-99-4
Molecular Formula:
C13H20O8S4
Molecular Mass:
432.56 g/mol
Names and Synonyms:
Pentaerythritol Tetrakis(2-Mercaptoacetate)
Acetic acid, 2-mercapto-, 1,1′-[2,2-bis[[(2-mercaptoacetyl)oxy]methyl]-1,3-propanediyl] ester
Acetic acid, mercapto-, 2,2-bis[[(mercaptoacetyl)oxy]methyl]-1,3-propanediyl ester
Acetic acid, mercapto-, neopentanetetrayl ester
Acetic acid, mercapto-, tetraester with pentaerythritol
Pentaerythritol, tetrakis(mercaptoacetate)
Pentaerythritol tetrakis(2-mercaptoacetate)
Pentaerythritol tetra(thioglycolate)
Pentaerythritol tetrakis(thioglycolate)
Pentaerythritol tetra(mercaptoacetate)
NSC 528294
NSC 65476
2,2-Bis[[(mercaptoacetyl)oxy]methyl]-1,3-propanediyl bis(mercaptoacetate)
Thiocure PETMA
PETG
Pentaerythritol tetrakis(3-mercaptoacetate)
PE-TSA
[3-(2-Sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate
Identifiers:
SMILES:
O=C(CS)OCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS
InChI:
InChI=1S/C13H20O8S4/c14-9(1-22)18-5-13(6-19-10(15)2-23,7-20-11(16)3-24)8-21-12(17)4-25/h22-25H,1-8H2
Key Properties
Density
1.44 g/cm³
CAS Common Chemistry
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 | 432.56 g/mol | CAS Common Chemistry |
| 432.56300000000016 g/mol | RDKit | |
| 432.0041016 g/mol | RDKit | |
| Density | 1.44 g/cm³ | CAS Common Chemistry |
| 1.4445 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS)CS | CAS Common Chemistry |
| InChI | InChI=1S/C13H20O8S4/c14-9(1-22)18-5-13(6-19-10(15)2-23,7-20-11(16)3-24)8-21-12(17)4-25/h22-25H,1-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RUDUCNPHDIMQCY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pentaerythritol tetrakis(2-mercaptoacetate) | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 105.20000000000002 Ų | RDKit |
| LogP | -0.1352000000000001 | RDKit |
| Molar Refractivity | 101.68100000000001 | RDKit |
