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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 Weight:
142.10999999999999 g/mol
Names and Synonyms:
Kojic Acid
NSC 1942
2-(Hydroxymethyl)-5-hydroxy-4H-pyran-4-one
5-Hydroxy-2-hydroxymethyl-4-pyrone
Kojic acid
5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one
4H-Pyran-4-one, 5-hydroxy-2-(hydroxymethyl)-
5-Hydroxy-2-hydroxymethyl-1,4-pyrone
5-Hydroxy-2-hydroxymethylpyran-4-one
5-Hydroxy-2-(hydroxymethyl)-4H-pyranone
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
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 |
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200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 142.10999999999999 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 142.026608672 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 10 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 4 count | RDKit |
Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 1 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 70.67 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | -0.1623 | RDKit |
molecular_mass | 142.11 g/mol | Legacy Database |
wikipedia_url | https://en.wikipedia.org/wiki/Kojic_acid None | Legacy Database |
cas-canonical-smile | O=C1C=C(OC=C1O)CO None | Legacy Database |
cas-inchi | InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2 None | Legacy Database |
cas-inchi-key | InChIKey=BEJNERDRQOWKJM-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 153.5 °C None | Legacy Database |
cas-name | Kojic acid None | Legacy Database |
wikipedia-name | Kojic acid None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 32.565599999999996 | RDKit |