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Molecule
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
Identifiers
CAS Registry Number
10193-99-4
SMILES
O=C(CS)OCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS
InChI Key
RUDUCNPHDIMQCY-UHFFFAOYSA-N
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
Names and Synonyms
- Pentaerythritol Tetrakis(2-Mercaptoacetate) Synonym
- Acetic acid, 2-mercapto-, 1,1′-[2,2-bis[[(2-mercaptoacetyl)oxy]methyl]-1,3-propanediyl] ester Synonym
- Acetic acid, mercapto-, 2,2-bis[[(mercaptoacetyl)oxy]methyl]-1,3-propanediyl ester Synonym
- Acetic acid, mercapto-, neopentanetetrayl ester Synonym
- Acetic acid, mercapto-, tetraester with pentaerythritol Synonym
- Pentaerythritol, tetrakis(mercaptoacetate) Synonym
- Pentaerythritol tetrakis(2-mercaptoacetate) Synonym
- Pentaerythritol tetra(thioglycolate) Synonym
- Pentaerythritol tetrakis(thioglycolate) Synonym
- Pentaerythritol tetra(mercaptoacetate) Synonym
- NSC 528294 Synonym
- NSC 65476 Synonym
- 2,2-Bis[[(mercaptoacetyl)oxy]methyl]-1,3-propanediyl bis(mercaptoacetate) Synonym
- Thiocure PETMA Synonym
- PETG Synonym
- Pentaerythritol tetrakis(3-mercaptoacetate) Synonym
- PE-TSA Synonym
- [3-(2-Sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 432.56 g/mol | CAS Common Chemistry |
| 432.56300000000016 g/mol | RDKit | |
| 432.563 g/mol | RDKit | |
| 432.535 g/mol | chempirical lib | |
| Density | 1.44 g/cm³ | CAS Common Chemistry |
| 1.4445 g/cm3 @ 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 |
| 105.2 Ų | RDKit | |
| LogP | -0.1352000000000001 | RDKit |
| -0.1352 | RDKit | |
| Molar Refractivity | 101.68100000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6923 | RDKit |
| 0.69 | chempirical lib | |
| Exact Mass | 432.0041016 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
External Resources
Safety
Found in products
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MW = 432.56 g/mol; density = 1.440 g/mL. Edit any field — others recompute live.
