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Molecule
3-Furanmethanol
CAS: 4412-91-3 · C5H6O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4412-91-3
- Molecular Formula
- C5H6O2
- Molecular Mass
- 98.10 g/mol
Identifiers
CAS Registry Number
4412-91-3
SMILES
OCc1ccoc1
InChI Key
STJIISDMSMJQQK-UHFFFAOYSA-N
InChI
InChI=1S/C5H6O2/c6-3-5-1-2-7-4-5/h1-2,4,6H,3H2
Names and Synonyms
- 3-Furanmethanol Synonym
- 3-Furanmethanol Synonym
- 3-Furancarbinol Synonym
- 3-Furylcarbinol Synonym
- 3-(Hydroxymethyl)furan Synonym
- 3-Furylmethanol Synonym
- 3-Furfuryl alcohol Synonym
- Furan-3-ylmethanol Synonym
- 3-Furylmethyl alcohol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.10 g/mol | CAS Common Chemistry |
| 98.10099999999998 g/mol | RDKit | |
| 98.101 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.1391 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 79-80 °C | CAS Common Chemistry |
| Canonical SMILES | OCC1=COC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H6O2/c6-3-5-1-2-7-4-5/h1-2,4,6H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=STJIISDMSMJQQK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Furanmethanol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.370000000000005 Ų | RDKit |
| 33.37 Ų | RDKit | |
| LogP | 0.7719 | RDKit |
| Molar Refractivity | 24.630799999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 98.036779432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 98.10 g/mol; density = 1.140 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6O2.
