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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)
Jingbo 402
Polythiol 402
Pentaerythritol tetrakis-(3-mercaptopropionoate)
[3-(3-Sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
Pentaerythritol terakis(3-mercaptopropionate)
PEMP 2-20P
S 4P
PETMP
PEMP-II 20P
PBMP
Pentaerythritol (3-mercaptopropionate)
EH 317
Pentaerythritol tetrakis(3-thiopropionate)
EH 316
Tetramethylolmethane tetramercaptopropionate
PET 3MP
Thiocure PETMP
Thiocure PETMP Low Odor
PEMP 20P
PEMP
POS 405
JER Cure QX 40
4SH
Adeka Hardener EH 317
Q 43
Adeka EH 317
PETP
PETP (polythiol)
Pentaerythritol tetra(β-thiopropionate)
QX 40
Adeka EH 316
PTMP (accelerator)
PTMP
Epicure QX 40
Pentaerythritol tetrakis(3-mercaptopropanoate)
Pentaerythritol tetra(mercaptopropionate)
Tetrakis(3-mercaptopropionate)pentaerythritol
Pentaerythritol tetra-β-mercaptopropionate
β-Mercaptopropionic acid tetraester with pentaerythritol
Pentaerythritol tetra(3-mercaptopropionate)
Pentaerythritol tetrakis(β-thiopropionate)
Pentaerythritol tetrakis(mercaptopropionate)
Mercaptate Q 43 ester
Pentaerythritol mercaptopropionate
Q 43 (polythiol)
Pentaerythrityl tetrakis(β-mercaptopropionate)
Pentaerythritol tetrakis(β-mercaptopropionate)
Pentaerythritol, tetrakis(3-mercaptopropionate)
Propanoic acid, 3-mercapto-, 2,2-bis[(3-mercapto-1-oxopropoxy)methyl]-1,3-propanediyl ester
Propionic acid, 3-mercapto-, neopentanetetrayl ester
Propanoic acid, 3-mercapto-, 1,1′-[2,2-bis[(3-mercapto-1-oxopropoxy)methyl]-1,3-propanediyl] ester
PC-TOL M 490
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 |
