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Α-Methyl-2-Furanmethanol
CAS: 4208-64-4 | C6H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4208-64-4
Molecular Formula:
C6H8O2
Molecular Weight:
112.12799999999997 g/mol
Names and Synonyms:
Α-Methyl-2-Furanmethanol
1-(Furan-2-yl)ethan-1-ol
1-(2-Furyl)-1-ethanol
1-(2-Furanyl)ethanol
(±)-1-(2-Furyl)ethanol
1-(2′-Furyl)ethanol
1-(2-Furyl)ethanol
2-(1-Hydroxyethyl)furan
α-Methylfurfuryl alcohol
α-Methyl-2-furanmethanol
Furfuryl alcohol, α-methyl-
2-Furanmethanol, α-methyl-
Identifiers:
SMILES:
CC(O)c1ccco1
InChI:
InChI=1S/C6H8O2/c1-5(7)6-3-2-4-8-6/h2-5,7H,1H3
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 | 112.13 g/mol | Legacy Database |
| density | 1.08 g/cm³ | Legacy Database |
| cas-boiling-point | 162.5 °C None | Legacy Database |
| cas-canonical-smile | OC(C=1OC=CC1)C None | Legacy Database |
| cas-density | 1.0771 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H8O2/c1-5(7)6-3-2-4-8-6/h2-5,7H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=UABXUIWIFUZYQK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 256-259 °C @ Solvent: Water, Ethanol None | Legacy Database |
| cas-name | α-Methyl-2-furanmethanol None | Legacy Database |
| LogP | 1.3329 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 112.12799999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 112.052429496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 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 | 29.341799999999992 | RDKit |
