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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 Mass:
134.17 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
Key Properties
Boiling Point
233 °C
CAS Common Chemistry
Melting Point
-40 °C
CAS Common Chemistry
Density
1.03 g/cm³
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 | 134.17 g/mol | CAS Common Chemistry |
| 134.175 g/mol | RDKit | |
| 134.094294308 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0252 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 233 °C | CAS Common Chemistry |
| Canonical SMILES | OC(C)COCC(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O3/c1-5(7)3-9-4-6(2)8/h5-8H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AZUXKVXMJOIAOF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -40 °C | CAS Common Chemistry |
| Name | Bis(2-hydroxypropyl) ether | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | -0.2354 | RDKit |
| Molar Refractivity | 34.18059999999999 | RDKit |
