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2,5-Bis(Hydroxymethyl)Furan
CAS: 1883-75-6 | C6H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1883-75-6
Molecular Formula:
C6H8O3
Molecular Mass:
128.13 g/mol
Names and Synonyms:
2,5-Bis(Hydroxymethyl)Furan
2,5-Furandimethanol
2,5-Bis(hydroxymethyl)furan
2,5-Di(hydroxymethyl)furan
FaRez 6305
5-(Hydroxymethyl)furfuryl alcohol
NSC 40737
NSC 524614
2,5-Bis(hydroxylmethyl)furan
2,5-Dihydroxymethylfurane
Identifiers:
SMILES:
OCc1ccc(CO)o1
InChI:
InChI=1S/C6H8O3/c7-3-5-1-2-6(4-8)9-5/h1-2,7-8H,3-4H2
Key Properties
Boiling Point
95-120 °C @ Press: 0.4 Torr
CAS Common Chemistry
Melting Point
80 °C @ Solvent: Water
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 | 128.13 g/mol | CAS Common Chemistry |
| 128.12699999999998 g/mol | RDKit | |
| 128.047344116 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,5-Bis(hydroxymethyl)furan | CAS Common Chemistry |
| Boiling Point | 95-120 °C @ Press: 0.4 Torr | 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 |
| LogP | 0.26420000000000005 | RDKit |
| Molar Refractivity | 30.55359999999999 | RDKit |
