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Molecule
Bis(2,3-Dihydroxypropyl) Ether
CAS: 627-82-7 · C6H14O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 627-82-7
- Molecular Formula
- C6H14O5
- Molecular Mass
- 166.17 g/mol
Identifiers
CAS Registry Number
627-82-7
SMILES
OCC(O)COCC(O)CO
InChI Key
GPLRAVKSCUXZTP-UHFFFAOYSA-N
InChI
InChI=1S/C6H14O5/c7-1-5(9)3-11-4-6(10)2-8/h5-10H,1-4H2
Names and Synonyms
- Bis(2,3-Dihydroxypropyl) Ether Synonym
- 1,2-Propanediol, 3,3′-oxybis- Synonym
- 1,2-Propanediol, 3,3′-oxydi- Synonym
- 3,3′-Oxybis[1,2-propanediol] Synonym
- α,α′-Diglycerol Synonym
- 4-Oxaheptane-1,2,6,7-tetrol Synonym
- 3,3′-Oxydi-1,2-propanediol Synonym
- NSC 8689 Synonym
- Bis(2,3-dihydroxypropyl) ether Synonym
- α,α-Diglycerol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.17 g/mol | CAS Common Chemistry |
| 166.173 g/mol | RDKit | |
| Density | 1.28 g/cm³ | CAS Common Chemistry |
| 1.2813 g/cm3 @ 20 °C | 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 |
| -2.2906 | RDKit | |
| Molar Refractivity | 37.0042 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 166.084123548 g/mol | RDKit |
| Boiling Point | 210-215 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 166.17 g/mol; density = 1.280 g/mL. Edit any field — others recompute live.
