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Molecule
3,6,9,12,15,18,21,24,27,30,33-Undecaoxapentatriacontane-1,35-Diol
CAS: 6790-09-6 · C24H50O13
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6790-09-6
- Molecular Formula
- C24H50O13
- Molecular Mass
- 546.65 g/mol
Identifiers
CAS Registry Number
6790-09-6
SMILES
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
InChI Key
WRZXKWFJEFFURH-UHFFFAOYSA-N
InChI
InChI=1S/C24H50O13/c25-1-3-27-5-7-29-9-11-31-13-15-33-17-19-35-21-23-37-24-22-36-20-18-34-16-14-32-12-10-30-8-6-28-4-2-26/h25-26H,1-24H2
Names and Synonyms
- 3,6,9,12,15,18,21,24,27,30,33-Undecaoxapentatriacontane-1,35-Diol Synonym
- 3,6,9,12,15,18,21,24,27,30,33-Undecaoxapentatriacontane-1,35-diol Synonym
- Dodecaethylene glycol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 546.65 g/mol | CAS Common Chemistry |
| 546.6510000000005 g/mol | RDKit | |
| 546.651 g/mol | RDKit | |
| Canonical SMILES | OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO | CAS Common Chemistry |
| InChI | InChI=1S/C24H50O13/c25-1-3-27-5-7-29-9-11-31-13-15-33-17-19-35-21-23-37-24-22-36-20-18-34-16-14-32-12-10-30-8-6-28-4-2-26/h25-26H,1-24H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WRZXKWFJEFFURH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,6,9,12,15,18,21,24,27,30,33-Undecaoxapentatriacontane-1,35-diol | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 34 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 141.99000000000004 Ų | RDKit |
| 141.99 Ų | RDKit | |
| LogP | -0.8463999999999898 | RDKit |
| -0.8464 | RDKit | |
| Molar Refractivity | 133.18060000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 546.3251416599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 546.65 g/mol. Edit any field — others recompute live.
