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Heptaethylene Glycol
CAS: 5617-32-3 | C14H30O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5617-32-3
Molecular Formula:
C14H30O8
Molecular Mass:
326.39 g/mol
Names and Synonyms:
Heptaethylene Glycol
3,6,9,12,15,18-Hexaoxaeicosane-1,20-diol
Heptaethylene glycol
3,6,9,12,15,18-Hexaoxaicosane-1,20-diol
2-[2-[2-[2-[2-[2-(2-Hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
Identifiers:
SMILES:
OCCOCCOCCOCCOCCOCCOCCO
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
Key Properties
Boiling Point
241-244 °C
CAS Common Chemistry
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 | 326.39 g/mol | CAS Common Chemistry |
| 326.3860000000001 g/mol | RDKit | |
| 326.19406791999995 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 |
| LogP | -0.929399999999996 | RDKit |
| Molar Refractivity | 79.08560000000006 | RDKit |
