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Bis(2-Hydroxypropyl) Ether
CAS: 110-98-5 | C6H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110-98-5
Molecular Formula:
C6H14O3
Molecular Weight:
134.175 g/mol
Names and Synonyms:
Bis(2-Hydroxypropyl) Ether
2-Propanol, 1,1′-oxybis-
2-Propanol, 1,1′-oxydi-
1,1′-Oxybis[2-propanol]
Bis(2-hydroxypropyl) ether
1,1′-Oxydi-2-propanol
1,1′-Dimethyldiethylene glycol
NSC 8688
4-Oxaheptane-2,6-diol
1,1′-Oxybis-2-propanol
1-(2-Hydroxypropoxy)propan-2-ol
1,1′-Oxybis(propan-2-ol)
Identifiers:
SMILES:
CC(O)COCC(C)O
InChI:
InChI=1S/C6H14O3/c1-5(7)3-9-4-6(2)8/h5-8H,3-4H2,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.175 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.094294308 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 49.69 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.2354 | RDKit |
| molecular_mass | 134.17 g/mol | Legacy Database |
| density | 1.03 g/cm³ | Legacy Database |
| cas-boiling-point | 233 °C None | Legacy Database |
| cas-canonical-smile | OC(C)COCC(O)C None | Legacy Database |
| cas-density | 1.0252 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H14O3/c1-5(7)3-9-4-6(2)8/h5-8H,3-4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=AZUXKVXMJOIAOF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -40 °C None | Legacy Database |
| cas-name | Bis(2-hydroxypropyl) ether None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.18059999999999 | RDKit |
