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Molecule
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 Mass
- 126.11 g/mol
Identifiers
CAS Registry Number
67-47-0
SMILES
O=Cc1ccc(CO)o1
InChI Key
NOEGNKMFWQHSLB-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2
Names and Synonyms
- Hydroxymethylfurfural Synonym
- 2-Furancarboxaldehyde, 5-(hydroxymethyl)- Synonym
- 2-Furaldehyde, 5-(hydroxymethyl)- Synonym
- 5-(Hydroxymethyl)-2-furancarboxaldehyde Synonym
- HMF Synonym
- 5-Hydroxymethyl-2-formylfuran Synonym
- 5-Hydroxymethylfuraldehyde Synonym
- 5-(Hydroxymethyl)-2-furaldehyde Synonym
- 5-(Hydroxymethyl)-2-furancarbonal Synonym
- 5-(Hydroxymethyl)-2-furfural Synonym
- 5-(Hydroxymethyl)furfural Synonym
- 5-Oxymethylfurfurole Synonym
- 5-(Hydroxymethyl)-2-furfuraldehyde Synonym
- 5-Hydroxymethylfuran-2-aldehyde Synonym
- Hydroxymethylfurfuraldehyde Synonym
- 5-Hydroxymethylfurfuraldehyde Synonym
- 2-Hydroxymethyl-5-furfural Synonym
- Hydroxymethylfurfuralaldehyde Synonym
- Hydroxymethylfurfural Synonym
- NSC 40738 Synonym
- 5-Hydroxymethylfurfurol Synonym
- 2-Formyl-5-hydroxymethylfuran Synonym
- 5-(Hydroxymethyl)furancarboxaldehyde Synonym
- Aes 103 Synonym
- Hydroxymethylfuraldehyde Synonym
- BAX 555 Synonym
- 5-Hmf Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.11 g/mol | CAS Common Chemistry |
| 126.11099999999998 g/mol | RDKit | |
| 126.111 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hydroxymethylfurfural | CAS Common Chemistry |
| Boiling Point | 115 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC=1OC(=CC1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NOEGNKMFWQHSLB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 31.5 °C | CAS Common Chemistry |
| Name | 5-(Hydroxymethyl)furfural | CAS Common Chemistry |
| Hydroxymethylfurfural | CAS Common Chemistry | |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.44 Ų | RDKit |
| 46.53 Ų | chempirical lib | |
| LogP | 0.5844 | RDKit |
| Molar Refractivity | 30.01829999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 126.031694052 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
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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.
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MW = 126.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6O3.
