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Molecule
Heptaethylene Glycol
CAS: 5617-32-3 · C14H30O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5617-32-3
- Molecular Formula
- C14H30O8
- Molecular Mass
- 326.39 g/mol
Identifiers
CAS Registry Number
5617-32-3
SMILES
OCCOCCOCCOCCOCCOCCOCCO
InChI Key
XPJRQAIZZQMSCM-UHFFFAOYSA-N
InChI
InChI=1S/C14H30O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h15-16H,1-14H2
Names and Synonyms
- Heptaethylene Glycol Synonym
- 3,6,9,12,15,18-Hexaoxaeicosane-1,20-diol Synonym
- Heptaethylene glycol Synonym
- 3,6,9,12,15,18-Hexaoxaicosane-1,20-diol Synonym
- 2-[2-[2-[2-[2-[2-(2-Hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.39 g/mol | CAS Common Chemistry |
| 326.3860000000001 g/mol | RDKit | |
| 326.386 g/mol | RDKit | |
| Boiling Point | 241-244 °C | CAS Common Chemistry |
| Canonical SMILES | OCCOCCOCCOCCOCCOCCOCCO | CAS Common Chemistry |
| InChI | InChI=1S/C14H30O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h15-16H,1-14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XPJRQAIZZQMSCM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Heptaethylene glycol | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 19 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 95.84000000000002 Ų | RDKit |
| 95.84 Ų | RDKit | |
| LogP | -0.929399999999996 | RDKit |
| -0.9294 | RDKit | |
| Molar Refractivity | 79.08560000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 326.19406791999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 326.39 g/mol. Edit any field — others recompute live.
