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Molecule
Trimethylolpropane Tris(3-Mercaptopropionate)
CAS: 33007-83-9 · C15H26O6S3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33007-83-9
- Molecular Formula
- C15H26O6S3
- Molecular Mass
- 398.57 g/mol
Identifiers
CAS Registry Number
33007-83-9
SMILES
CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
InChI Key
IMQFZQVZKBIPCQ-UHFFFAOYSA-N
InChI
InChI=1S/C15H26O6S3/c1-2-15(9-19-12(16)3-6-22,10-20-13(17)4-7-23)11-21-14(18)5-8-24/h22-24H,2-11H2,1H3
Names and Synonyms
- Trimethylolpropane Tris(3-Mercaptopropionate) Common Name
- Propanoic acid, 3-mercapto-, 1,1′-[2-ethyl-2-[(3-mercapto-1-oxopropoxy)methyl]-1,3-propanediyl] ester Synonym
- Propionic acid, 3-mercapto-, triester with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol Synonym
- Propanoic acid, 3-mercapto-, 2-ethyl-2-[(3-mercapto-1-oxopropoxy)methyl]-1,3-propanediyl ester Synonym
- 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-, tris(3-mercaptopropionate) Synonym
- Trimethylolpropane tris(3-mercaptopropionate) Synonym
- P 33 (ester) Synonym
- Trimethylolpropane tris(β-mercaptopropionate) Synonym
- Mercaptate P 33 Synonym
- P 33 Synonym
- 3TP6 Synonym
- TMTP Synonym
- Thiocure TMPMP Synonym
- TMMP Synonym
- TMPMP Synonym
- Epicure QX 30 Synonym
- Epikure QX 30 Synonym
- QX 30 Synonym
- JER Cure QX 30 Synonym
- Trimethylolpropane tris(3-mercaptopropanoate) Synonym
- TMMP 20P Synonym
- 1,1,1-Trimethylolpropane-tris(3-mercaptopropionate) Synonym
- TMPTMP Synonym
- SHC 001A Synonym
- Sigma S 3 Synonym
- TMMP-II 20P Synonym
- Trimethylolpropane tris(3-mercaptopropropionate) Synonym
- 2,2-Bis(3-sulfanylpropanoyloxymethyl)butyl 3-sulfanylpropanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 398.57 g/mol | CAS Common Chemistry |
| 398.5680000000001 g/mol | RDKit | |
| 398.568 g/mol | RDKit | |
| 398.547 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC(COC(=O)CCS)(COC(=O)CCS)CC)CCS | CAS Common Chemistry |
| InChI | InChI=1S/C15H26O6S3/c1-2-15(9-19-12(16)3-6-22,10-20-13(17)4-7-23)11-21-14(18)5-8-24/h22-24H,2-11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IMQFZQVZKBIPCQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Trimethylolpropane tris(3-mercaptopropionate) | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 78.9 Ų | RDKit |
| LogP | 1.9720999999999997 | RDKit |
| 1.9721 | RDKit | |
| Molar Refractivity | 101.01100000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 398.0891515519999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 398.57 g/mol. Edit any field — others recompute live.
