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Kojic Acid
CAS: 501-30-4 | C6H6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
501-30-4
Molecular Formula:
C6H6O4
Molecular Mass:
142.11 g/mol
Names and Synonyms:
Kojic Acid
4H-Pyran-4-one, 5-hydroxy-2-(hydroxymethyl)-
5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one
Kojic acid
5-Hydroxy-2-hydroxymethyl-4-pyrone
2-(Hydroxymethyl)-5-hydroxy-4H-pyran-4-one
NSC 1942
5-Hydroxy-2-(hydroxymethyl)-4H-pyranone
5-Hydroxy-2-hydroxymethylpyran-4-one
5-Hydroxy-2-hydroxymethyl-1,4-pyrone
Identifiers:
SMILES:
O=c1cc(CO)occ1O
InChI:
InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
Key Properties
Melting Point
153.5 °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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Kojic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(OC=C1O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BEJNERDRQOWKJM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153.5 °C | CAS Common Chemistry |
| Name | Kojic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.67 Ų | RDKit |
| LogP | -0.1623 | RDKit |
| Molar Refractivity | 32.565599999999996 | RDKit |
