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3-Furanmethanol
CAS: 4412-91-3 | C5H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4412-91-3
Molecular Formula:
C5H6O2
Molecular Weight:
98.10099999999998 g/mol
Names and Synonyms:
3-Furanmethanol
3-Furanmethanol
3-Furancarbinol
3-Furylcarbinol
3-(Hydroxymethyl)furan
3-Furylmethanol
3-Furfuryl alcohol
Furan-3-ylmethanol
3-Furylmethyl alcohol
Identifiers:
SMILES:
OCc1ccoc1
InChI:
InChI=1S/C5H6O2/c6-3-5-1-2-7-4-5/h1-2,4,6H,3H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 98.10 g/mol | Legacy Database |
| density | 1.14 g/cm³ | Legacy Database |
| cas-boiling-point | 79-80 °C None | Legacy Database |
| cas-canonical-smile | OCC1=COC=C1 None | Legacy Database |
| cas-density | 1.1391 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H6O2/c6-3-5-1-2-7-4-5/h1-2,4,6H,3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=STJIISDMSMJQQK-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Furanmethanol None | Legacy Database |
| LogP | 0.7719 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 98.10099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 98.036779432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 33.370000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.630799999999994 | RDKit |
