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Bis(2,3-Dihydroxypropyl) Ether
CAS: 627-82-7 | C6H14O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
627-82-7
Molecular Formula:
C6H14O5
Molecular Mass:
166.17 g/mol
Names and Synonyms:
Bis(2,3-Dihydroxypropyl) Ether
1,2-Propanediol, 3,3′-oxybis-
1,2-Propanediol, 3,3′-oxydi-
3,3′-Oxybis[1,2-propanediol]
α,α′-Diglycerol
4-Oxaheptane-1,2,6,7-tetrol
3,3′-Oxydi-1,2-propanediol
NSC 8689
Bis(2,3-dihydroxypropyl) ether
α,α-Diglycerol
Identifiers:
SMILES:
OCC(O)COCC(O)CO
InChI:
InChI=1S/C6H14O5/c7-1-5(9)3-11-4-6(10)2-8/h5-10H,1-4H2
Key Properties
Boiling Point
210-215 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
319 °C
CAS Common Chemistry
Density
1.28 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 | 166.17 g/mol | CAS Common Chemistry |
| 166.173 g/mol | RDKit | |
| 166.084123548 g/mol | RDKit | |
| Density | 1.28 g/cm³ | CAS Common Chemistry |
| 1.2813 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 210-215 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | OCC(O)COCC(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O5/c7-1-5(9)3-11-4-6(10)2-8/h5-10H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GPLRAVKSCUXZTP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 319 °C | CAS Common Chemistry |
| Name | Bis(2,3-dihydroxypropyl) ether | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 90.15 Ų | RDKit |
| LogP | -2.290599999999999 | RDKit |
| Molar Refractivity | 37.0042 | RDKit |
