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Pentaerythritol Tetra(3-Mercaptopropionate)
CAS: 7575-23-7 | C17H28O8S4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7575-23-7
Molecular Formula:
C17H28O8S4
Molecular Weight:
488.67100000000033 g/mol
Names and Synonyms:
Pentaerythritol Tetra(3-Mercaptopropionate)
Common Name
Jingbo 402
Synonym
Polythiol 402
Synonym
Pentaerythritol tetrakis-(3-mercaptopropionoate)
Synonym
[3-(3-Sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
Synonym
Pentaerythritol terakis(3-mercaptopropionate)
Synonym
PEMP 2-20P
Synonym
S 4P
Synonym
PETMP
Synonym
PEMP-II 20P
Synonym
PBMP
Synonym
Pentaerythritol (3-mercaptopropionate)
Synonym
EH 317
Synonym
Pentaerythritol tetrakis(3-thiopropionate)
Synonym
EH 316
Synonym
Tetramethylolmethane tetramercaptopropionate
Synonym
PET 3MP
Synonym
Thiocure PETMP
Synonym
Thiocure PETMP Low Odor
Synonym
PEMP 20P
Synonym
PEMP
Synonym
POS 405
Synonym
JER Cure QX 40
Synonym
4SH
Synonym
Adeka Hardener EH 317
Synonym
Q 43
Synonym
Adeka EH 317
Synonym
PETP
Synonym
PETP (polythiol)
Synonym
Pentaerythritol tetra(β-thiopropionate)
Synonym
QX 40
Synonym
Adeka EH 316
Synonym
PTMP (accelerator)
Synonym
PTMP
Synonym
Epicure QX 40
Synonym
Pentaerythritol tetrakis(3-mercaptopropanoate)
Synonym
Pentaerythritol tetra(mercaptopropionate)
Synonym
Tetrakis(3-mercaptopropionate)pentaerythritol
Synonym
Pentaerythritol tetra-β-mercaptopropionate
Synonym
β-Mercaptopropionic acid tetraester with pentaerythritol
Synonym
Pentaerythritol tetra(3-mercaptopropionate)
Synonym
Pentaerythritol tetrakis(β-thiopropionate)
Synonym
Pentaerythritol tetrakis(mercaptopropionate)
Synonym
Mercaptate Q 43 ester
Synonym
Pentaerythritol mercaptopropionate
Synonym
Q 43 (polythiol)
Synonym
Pentaerythrityl tetrakis(β-mercaptopropionate)
Synonym
Pentaerythritol tetrakis(β-mercaptopropionate)
Synonym
Pentaerythritol, tetrakis(3-mercaptopropionate)
Synonym
Propanoic acid, 3-mercapto-, 2,2-bis[(3-mercapto-1-oxopropoxy)methyl]-1,3-propanediyl ester
Synonym
Propionic acid, 3-mercapto-, neopentanetetrayl ester
Synonym
Propanoic acid, 3-mercapto-, 1,1′-[2,2-bis[(3-mercapto-1-oxopropoxy)methyl]-1,3-propanediyl] ester
Synonym
PC-TOL M 490
Synonym
Identifiers:
SMILES:
O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 488.67 g/mol | Legacy Database |
| density | 1.28 g/cm³ | Legacy Database |
| cas-canonical-smile | O=C(OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS)CCS None | Legacy Database |
| cas-density | 1.281 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=JOBBTVPTPXRUBP-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Pentaerythritol tetra(3-mercaptopropionate) None | Legacy Database |
| LogP | 1.4251999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 488.67100000000033 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 488.0667018559999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 29 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 12 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 16 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 105.20000000000002 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 120.14900000000003 | RDKit |