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Hydroxymethylfurfural
CAS: 67-47-0 | C6H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67-47-0
Molecular Formula:
C6H6O3
Molecular Weight:
126.11099999999998 g/mol
Names and Synonyms:
Hydroxymethylfurfural
2-Furancarboxaldehyde, 5-(hydroxymethyl)-
2-Furaldehyde, 5-(hydroxymethyl)-
5-(Hydroxymethyl)-2-furancarboxaldehyde
HMF
5-Hydroxymethyl-2-formylfuran
5-Hydroxymethylfuraldehyde
5-(Hydroxymethyl)-2-furaldehyde
5-(Hydroxymethyl)-2-furancarbonal
5-(Hydroxymethyl)-2-furfural
5-(Hydroxymethyl)furfural
5-Oxymethylfurfurole
5-(Hydroxymethyl)-2-furfuraldehyde
5-Hydroxymethylfuran-2-aldehyde
Hydroxymethylfurfuraldehyde
5-Hydroxymethylfurfuraldehyde
2-Hydroxymethyl-5-furfural
Hydroxymethylfurfuralaldehyde
Hydroxymethylfurfural
NSC 40738
5-Hydroxymethylfurfurol
2-Formyl-5-hydroxymethylfuran
5-(Hydroxymethyl)furancarboxaldehyde
Aes 103
Hydroxymethylfuraldehyde
BAX 555
5-Hmf
Identifiers:
SMILES:
O=Cc1ccc(CO)o1
InChI:
InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.11099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.031694052 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 50.44 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.5844 | RDKit |
| molecular_mass | 126.11 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Hydroxymethylfurfural None | Legacy Database |
| cas-boiling-point | 115 °C None | Legacy Database |
| cas-canonical-smile | O=CC=1OC(=CC1)CO None | Legacy Database |
| cas-inchi | InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=NOEGNKMFWQHSLB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 31.5 °C None | Legacy Database |
| cas-name | 5-(Hydroxymethyl)furfural None | Legacy Database |
| wikipedia-name | Hydroxymethylfurfural None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.01829999999999 | RDKit |
