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Molecule
Pentaerythritol Tetra(3-Mercaptopropionate)
CAS: 7575-23-7 · C17H28O8S4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7575-23-7
- Molecular Formula
- C17H28O8S4
- Molecular Mass
- 488.67 g/mol
Identifiers
CAS Registry Number
7575-23-7
SMILES
O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
InChI Key
JOBBTVPTPXRUBP-UHFFFAOYSA-N
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
Names and Synonyms
- Pentaerythritol Tetra(3-Mercaptopropionate) Common Name
- PC-TOL M 490 Synonym
- Propanoic acid, 3-mercapto-, 1,1′-[2,2-bis[(3-mercapto-1-oxopropoxy)methyl]-1,3-propanediyl] ester Synonym
- Propionic acid, 3-mercapto-, neopentanetetrayl ester Synonym
- Propanoic acid, 3-mercapto-, 2,2-bis[(3-mercapto-1-oxopropoxy)methyl]-1,3-propanediyl ester Synonym
- Pentaerythritol, tetrakis(3-mercaptopropionate) Synonym
- Pentaerythritol tetrakis(β-mercaptopropionate) Synonym
- Pentaerythrityl tetrakis(β-mercaptopropionate) Synonym
- Q 43 (polythiol) Synonym
- Pentaerythritol mercaptopropionate Synonym
- Mercaptate Q 43 ester Synonym
- Pentaerythritol tetrakis(mercaptopropionate) Synonym
- Pentaerythritol tetrakis(β-thiopropionate) Synonym
- Pentaerythritol tetra(3-mercaptopropionate) Synonym
- β-Mercaptopropionic acid tetraester with pentaerythritol Synonym
- Pentaerythritol tetra-β-mercaptopropionate Synonym
- Tetrakis(3-mercaptopropionate)pentaerythritol Synonym
- Pentaerythritol tetra(mercaptopropionate) Synonym
- Pentaerythritol tetrakis(3-mercaptopropanoate) Synonym
- Epicure QX 40 Synonym
- PTMP Synonym
- PTMP (accelerator) Synonym
- Adeka EH 316 Synonym
- QX 40 Synonym
- Pentaerythritol tetra(β-thiopropionate) Synonym
- PETP (polythiol) Synonym
- PETP Synonym
- Adeka EH 317 Synonym
- Q 43 Synonym
- Adeka Hardener EH 317 Synonym
- 4SH Synonym
- JER Cure QX 40 Synonym
- POS 405 Synonym
- PEMP Synonym
- PEMP 20P Synonym
- Thiocure PETMP Low Odor Synonym
- Thiocure PETMP Synonym
- PET 3MP Synonym
- Tetramethylolmethane tetramercaptopropionate Synonym
- EH 316 Synonym
- Pentaerythritol tetrakis(3-thiopropionate) Synonym
- EH 317 Synonym
- Pentaerythritol (3-mercaptopropionate) Synonym
- PBMP Synonym
- PEMP-II 20P Synonym
- PETMP Synonym
- S 4P Synonym
- PEMP 2-20P Synonym
- Pentaerythritol terakis(3-mercaptopropionate) Synonym
- [3-(3-Sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate Synonym
- Pentaerythritol tetrakis-(3-mercaptopropionoate) Synonym
- Polythiol 402 Synonym
- Jingbo 402 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 488.67 g/mol | CAS Common Chemistry |
| 488.67100000000033 g/mol | RDKit | |
| 488.671 g/mol | RDKit | |
| 488.643 g/mol | chempirical lib | |
| Density | 1.28 g/cm³ | CAS Common Chemistry |
| 1.281 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS)CCS | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=JOBBTVPTPXRUBP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pentaerythritol tetra(3-mercaptopropionate) | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 105.20000000000002 Ų | RDKit |
| 105.2 Ų | RDKit | |
| LogP | 1.4251999999999998 | RDKit |
| 1.4252 | RDKit | |
| Molar Refractivity | 120.14900000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7647 | RDKit |
| 0.76 | chempirical lib | |
| Exact Mass | 488.0667018559999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 488.67 g/mol; density = 1.280 g/mL. Edit any field — others recompute live.
