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Molecule
2,5-Dimethoxytetrahydrofuran
CAS: 696-59-3 · C6H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 696-59-3
- Molecular Formula
- C6H12O3
- Molecular Mass
- 132.16 g/mol
Identifiers
CAS Registry Number
696-59-3
SMILES
COC1CCC(OC)O1
InChI Key
GFISDBXSWQMOND-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O3/c1-7-5-3-4-6(8-2)9-5/h5-6H,3-4H2,1-2H3
Names and Synonyms
- 2,5-Dimethoxytetrahydrofuran Systematic Name
- Furan, tetrahydro-2,5-dimethoxy- Synonym
- Tetrahydro-2,5-dimethoxyfuran Synonym
- 2,5-Dimethoxytetrahydrofuran Synonym
- Dimethoxytetrahydrofuran Synonym
- NSC 7911 Synonym
- 2,5-Bis(methyloxy)tetrahydrofuran Synonym
- 2,5-Dimethoxyoxolane Synonym
- 2,5-Dimethoxytetrahydrofurane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.16 g/mol | CAS Common Chemistry |
| 132.159 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.022 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 145.7 °C | CAS Common Chemistry |
| Canonical SMILES | O(C)C1OC(OC)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O3/c1-7-5-3-4-6(8-2)9-5/h5-6H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GFISDBXSWQMOND-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >360 °C | CAS Common Chemistry |
| Name | 2,5-Dimethoxytetrahydrofuran | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 0.7418 | RDKit |
| Molar Refractivity | 31.912999999999982 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 132.078644244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 132.16 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O3.
