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Molecule
5-(Hydroxymethyl)-2-Furancarboxylic Acid
CAS: 6338-41-6 · C6H6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6338-41-6
- Molecular Formula
- C6H6O4
- Molecular Mass
- 142.11 g/mol
Identifiers
CAS Registry Number
6338-41-6
SMILES
O=C(O)c1ccc(CO)o1
InChI Key
PCSKKIUURRTAEM-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)
Names and Synonyms
- 5-(Hydroxymethyl)-2-Furancarboxylic Acid Systematic Name
- 2-Furancarboxylic acid, 5-(hydroxymethyl)- Synonym
- 2-Furoic acid, 5-(hydroxymethyl)- Synonym
- 5-(Hydroxymethyl)-2-furancarboxylic acid Synonym
- Sumiki's acid Synonym
- 5-(Hydroxymethyl)-2-furoic acid Synonym
- Sumikis' acid Synonym
- 2-(Hydroxymethyl)furan-5-carboxylic acid Synonym
- NSC 40739 Synonym
- 5-Hydroxymethyl-2-furanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.11 g/mol | CAS Common Chemistry |
| 142.10999999999999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1OC(=CC1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=PCSKKIUURRTAEM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165 °C | CAS Common Chemistry |
| Name | 5-(Hydroxymethyl)-2-furancarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.67 Ų | RDKit |
| 66.76 Ų | chempirical lib | |
| LogP | 0.4701 | RDKit |
| Molar Refractivity | 31.59009999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 142.026608672 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 |
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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 = 142.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6O4.
