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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
Names and Synonyms:
5-(Hydroxymethyl)-2-Furancarboxylic Acid
2-Furancarboxylic acid, 5-(hydroxymethyl)-
2-Furoic acid, 5-(hydroxymethyl)-
5-(Hydroxymethyl)-2-furancarboxylic acid
Sumiki's acid
5-(Hydroxymethyl)-2-furoic acid
Sumikis' acid
2-(Hydroxymethyl)furan-5-carboxylic acid
NSC 40739
5-Hydroxymethyl-2-furanoic acid
Identifiers:
SMILES:
O=C(O)c1ccc(CO)o1
InChI:
InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)
Key Properties
Melting Point
165 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.11 g/mol | CAS Common Chemistry |
| 142.10999999999999 g/mol | RDKit | |
| 142.026608672 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 |
| LogP | 0.4701 | RDKit |
| Molar Refractivity | 31.59009999999999 | RDKit |
