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Trimethylolpropane Tris(3-Mercaptopropionate)
CAS: 33007-83-9 | C15H26O6S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33007-83-9
Molecular Formula:
C15H26O6S3
Molecular Mass:
398.57 g/mol
Names and Synonyms:
Trimethylolpropane Tris(3-Mercaptopropionate)
Propanoic acid, 3-mercapto-, 1,1′-[2-ethyl-2-[(3-mercapto-1-oxopropoxy)methyl]-1,3-propanediyl] ester
Propionic acid, 3-mercapto-, triester with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol
Propanoic acid, 3-mercapto-, 2-ethyl-2-[(3-mercapto-1-oxopropoxy)methyl]-1,3-propanediyl ester
1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-, tris(3-mercaptopropionate)
Trimethylolpropane tris(3-mercaptopropionate)
P 33 (ester)
Trimethylolpropane tris(β-mercaptopropionate)
Mercaptate P 33
P 33
3TP6
TMTP
Thiocure TMPMP
TMMP
TMPMP
Epicure QX 30
Epikure QX 30
QX 30
JER Cure QX 30
Trimethylolpropane tris(3-mercaptopropanoate)
TMMP 20P
1,1,1-Trimethylolpropane-tris(3-mercaptopropionate)
TMPTMP
SHC 001A
Sigma S 3
TMMP-II 20P
Trimethylolpropane tris(3-mercaptopropropionate)
2,2-Bis(3-sulfanylpropanoyloxymethyl)butyl 3-sulfanylpropanoate
Identifiers:
SMILES:
CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
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
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 | 398.57 g/mol | CAS Common Chemistry |
| 398.5680000000001 g/mol | RDKit | |
| 398.0891515519999 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 101.01100000000004 | RDKit |
