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Molecule
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
Identifiers
CAS Registry Number
501-30-4
SMILES
O=c1cc(CO)occ1O
InChI Key
BEJNERDRQOWKJM-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
Names and Synonyms
- Kojic Acid Common Name
- 4H-Pyran-4-one, 5-hydroxy-2-(hydroxymethyl)- Synonym
- 5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one Synonym
- Kojic acid Synonym
- 5-Hydroxy-2-hydroxymethyl-4-pyrone Synonym
- 2-(Hydroxymethyl)-5-hydroxy-4H-pyran-4-one Synonym
- NSC 1942 Synonym
- 5-Hydroxy-2-(hydroxymethyl)-4H-pyranone Synonym
- 5-Hydroxy-2-hydroxymethylpyran-4-one Synonym
- 5-Hydroxy-2-hydroxymethyl-1,4-pyrone 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 | |
| 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 |
| 66.76 Ų | chempirical lib | |
| LogP | -0.1623 | RDKit |
| Molar Refractivity | 32.565599999999996 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
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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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.
