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Molecule
Pentaethylene Glycol
CAS: 4792-15-8 · C10H22O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4792-15-8
- Molecular Formula
- C10H22O6
- Molecular Mass
- 238.28 g/mol
Identifiers
CAS Registry Number
4792-15-8
SMILES
OCCOCCOCCOCCOCCO
InChI Key
JLFNLZLINWHATN-UHFFFAOYSA-N
InChI
InChI=1S/C10H22O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h11-12H,1-10H2
Names and Synonyms
- Pentaethylene Glycol Synonym
- 3,6,9,12-Tetraoxatetradecane-1,14-diol Synonym
- Pentaethylene glycol Synonym
- 1,2-Bis[2-(2-hydroxyethoxy)ethoxy]ethane Synonym
- 2-[2-[2-[2-(2-Hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.28 g/mol | CAS Common Chemistry |
| 238.27999999999994 g/mol | RDKit | |
| Boiling Point | 174-176 °C | CAS Common Chemistry |
| Canonical SMILES | OCCOCCOCCOCCOCCO | CAS Common Chemistry |
| InChI | InChI=1S/C10H22O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h11-12H,1-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JLFNLZLINWHATN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 187 °C | CAS Common Chemistry |
| Name | Pentaethylene glycol | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 77.38000000000001 Ų | RDKit |
| 77.38 Ų | RDKit | |
| LogP | -0.9625999999999986 | RDKit |
| -0.9626 | RDKit | |
| Molar Refractivity | 57.44760000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 238.141638424 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 238.28 g/mol. Edit any field — others recompute live.
