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2-Oxepanone, Polymer With 2,2′-Oxybis[Ethanol]
CAS: 36890-68-3 | C10H20O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36890-68-3
Molecular Formula:
C10H20O5
Molecular Mass:
220.26 g/mol
Names and Synonyms:
2-Oxepanone, Polymer With 2,2′-Oxybis[Ethanol]
2-Oxepanone, polymer with 2,2′-oxybis[ethanol]
Ethanol, 2,2′-oxybis-, polymer with 2-oxepanone
Diethylene glycol-ε-caprolactone polymer
Caprolactone-diethylene glycol polymer
ε-Caprolactone-diethylene glycol copolymer
Identifiers:
SMILES:
O=C1CCCCCO1.OCCOCCO
InChI:
InChI=1S/C6H10O2.C4H10O3/c7-6-4-2-1-3-5-8-6;5-1-3-7-4-2-6/h1-5H2;5-6H,1-4H2
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 | 220.26 g/mol | CAS Common Chemistry |
| 220.26499999999996 g/mol | RDKit | |
| 220.13107374 g/mol | RDKit | |
| Canonical SMILES | O=C1OCCCCC1.OCCOCCO | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O2.C4H10O3/c7-6-4-2-1-3-5-8-6;5-1-3-7-4-2-6/h1-5H2;5-6H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QQTRSFMAONGASB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Oxepanone, polymer with 2,2′-oxybis[ethanol] | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 75.99000000000001 Ų | RDKit |
| LogP | 0.09119999999999978 | RDKit |
| Molar Refractivity | 54.41760000000004 | RDKit |
