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Molecule
5,8,11,14,17-Pentaoxaheneicosane
CAS: 112-98-1 · C16H34O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112-98-1
- Molecular Formula
- C16H34O5
- Molecular Mass
- 306.44 g/mol
Identifiers
CAS Registry Number
112-98-1
SMILES
CCCCOCCOCCOCCOCCOCCCC
InChI Key
MQGIBEAIDUOVOH-UHFFFAOYSA-N
InChI
InChI=1S/C16H34O5/c1-3-5-7-17-9-11-19-13-15-21-16-14-20-12-10-18-8-6-4-2/h3-16H2,1-2H3
Names and Synonyms
- 5,8,11,14,17-Pentaoxaheneicosane Synonym
- 5,8,11,14,17-Pentaoxaheneicosane Synonym
- Pentaether Synonym
- Ether, bis[2-(2-butoxyethoxy)ethyl] Synonym
- Tetraethylene glycol dibutyl ether Synonym
- 5,8,11,14,17-Pentaoxauneicosane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.44 g/mol | CAS Common Chemistry |
| 306.44300000000004 g/mol | RDKit | |
| 306.443 g/mol | RDKit | |
| Canonical SMILES | O(CCOCCOCCCC)CCOCCOCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H34O5/c1-3-5-7-17-9-11-19-13-15-21-16-14-20-12-10-18-8-6-4-2/h3-16H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MQGIBEAIDUOVOH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5,8,11,14,17-Pentaoxaheneicosane | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.150000000000006 Ų | RDKit |
| 46.15 Ų | RDKit | |
| LogP | 2.669600000000001 | RDKit |
| 2.6696 | RDKit | |
| Molar Refractivity | 83.91100000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 306.240624188 g/mol | RDKit |
| Boiling Point | 170 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 306.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H34O5.
