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Molecule
Kojic Acid Dipalmitate
CAS: 79725-98-7 · C38H66O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79725-98-7
- Molecular Formula
- C38H66O6
- Molecular Mass
- 618.94 g/mol
Identifiers
CAS Registry Number
79725-98-7
SMILES
CCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)CCCCCCCCCCCCCCC)co1
InChI Key
SGEADTGIZKXPIP-UHFFFAOYSA-N
InChI
InChI=1S/C38H66O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(40)43-32-34-31-35(39)36(33-42-34)44-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,33H,3-30,32H2,1-2H3
Names and Synonyms
- Kojic Acid Dipalmitate Common Name
- Hexadecanoic acid, 4-oxo-6-[[(1-oxohexadecyl)oxy]methyl]-4H-pyran-3-yl ester Synonym
- Kojic acid dipalmitate Synonym
- KAD 15 Synonym
- (5-Hexadecanoyloxy-4-oxopyran-2-yl)methyl hexadecanoate Synonym
- Kojic dipalmitate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 618.94 g/mol | CAS Common Chemistry |
| 618.9400000000002 g/mol | RDKit | |
| 648.855 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=C(OC=C1OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C38H66O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(40)43-32-34-31-35(39)36(33-42-34)44-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,33H,3-30,32H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SGEADTGIZKXPIP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Kojic acid dipalmitate | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 31 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 82.81000000000002 Ų | RDKit |
| 82.81 Ų | RDKit | |
| LogP | 11.550999999999986 | RDKit |
| 11.551 | RDKit | |
| 11.55 | chempirical lib | |
| Molar Refractivity | 181.03299999999942 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8158 | RDKit |
| 0.84 | chempirical lib | |
| Exact Mass | 618.485939832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 618.94 g/mol. Edit any field — others recompute live.
