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Molecule
2,5-Bis[Hydroxymethyl]Tetrahydrofuran
CAS: 104-80-3 · C6H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104-80-3
- Molecular Formula
- C6H12O3
- Molecular Mass
- 132.16 g/mol
Identifiers
CAS Registry Number
104-80-3
SMILES
OCC1CCC(CO)O1
InChI Key
YCZZQSFWHFBKMU-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O3/c7-3-5-1-2-6(4-8)9-5/h5-8H,1-4H2
Names and Synonyms
- 2,5-Bis[Hydroxymethyl]Tetrahydrofuran Systematic Name
- Hexitol, 2,5-anhydro-3,4-dideoxy- Synonym
- 2,5-Furandimethanol, tetrahydro- Synonym
- 2,5-Anhydro-3,4-dideoxyhexitol Synonym
- 2,5-Bis[hydroxymethyl]tetrahydrofuran Synonym
- Tetrahydro-2,5-furandimethanol Synonym
- NSC 40741 Synonym
- (Tetrahydrofuran-2,5-diyl)dimethanol Synonym
- 2,5-Dihydroxymethyltetrahydrofuran Synonym
- 2,5-Dihydroxymethyltetrahydrofurane Synonym
- [5-(Hydroxymethyl)oxolan-2-yl]methanol 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 | 1.15 g/cm³ | CAS Common Chemistry |
| 1.1544 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 265 °C | CAS Common Chemistry |
| Canonical SMILES | OCC1OC(CO)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O3/c7-3-5-1-2-6(4-8)9-5/h5-8H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YCZZQSFWHFBKMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <-50 °C | CAS Common Chemistry |
| Name | 2,5-Bis[hydroxymethyl]tetrahydrofuran | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | -0.4814000000000002 | RDKit |
| -0.4814 | RDKit | |
| Molar Refractivity | 32.06659999999999 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...
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200 ppm
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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 = 1.150 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O3.
