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Molecule
2,5-Bis(Hydroxymethyl)Furan
CAS: 1883-75-6 · C6H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1883-75-6
- Molecular Formula
- C6H8O3
- Molecular Mass
- 128.13 g/mol
Identifiers
CAS Registry Number
1883-75-6
SMILES
OCc1ccc(CO)o1
InChI Key
DSLRVRBSNLHVBH-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O3/c7-3-5-1-2-6(4-8)9-5/h1-2,7-8H,3-4H2
Names and Synonyms
- 2,5-Bis(Hydroxymethyl)Furan Systematic Name
- 2,5-Furandimethanol Synonym
- 2,5-Bis(hydroxymethyl)furan Synonym
- 2,5-Di(hydroxymethyl)furan Synonym
- FaRez 6305 Synonym
- 5-(Hydroxymethyl)furfuryl alcohol Synonym
- NSC 40737 Synonym
- NSC 524614 Synonym
- 2,5-Bis(hydroxylmethyl)furan Synonym
- 2,5-Dihydroxymethylfurane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.13 g/mol | CAS Common Chemistry |
| 128.12699999999998 g/mol | RDKit | |
| 128.127 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,5-Bis(hydroxymethyl)furan | CAS Common Chemistry |
| Canonical SMILES | OCC=1OC(=CC1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O3/c7-3-5-1-2-6(4-8)9-5/h1-2,7-8H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DSLRVRBSNLHVBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 2,5-Furandimethanol | CAS Common Chemistry |
| 2,5-Bis(hydroxymethyl)furan | 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 | 1 | RDKit |
| Topological Polar Surface Area | 53.6 Ų | RDKit |
| 49.69 Ų | chempirical lib | |
| LogP | 0.26420000000000005 | RDKit |
| 0.2642 | RDKit | |
| Molar Refractivity | 30.55359999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 128.047344116 g/mol | RDKit |
| Boiling Point | 95-120 °C @ 0.4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 128.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8O3.
