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Molecule
Hydrogenated Cardanol
CAS: 501-24-6 · C21H36O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 501-24-6
- Molecular Formula
- C21H36O
- Molecular Mass
- 304.52 g/mol
Identifiers
CAS Registry Number
501-24-6
SMILES
CCCCCCCCCCCCCCCc1cccc(O)c1
InChI Key
PTFIPECGHSYQNR-UHFFFAOYSA-N
InChI
InChI=1S/C21H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h15,17-19,22H,2-14,16H2,1H3
Names and Synonyms
- Hydrogenated Cardanol Common Name
- Phenol, 3-pentadecyl- Synonym
- Phenol, m-pentadecyl- Synonym
- 3-Pentadecylphenol Synonym
- Cyclogallipharaol Synonym
- Hydrocardanol Synonym
- Hydroginkgol Synonym
- 3-n-Pentadecylphenol Synonym
- Tetrahydroanacardol Synonym
- m-Pentadecylphenol Synonym
- Cardolite NC 510 Synonym
- NSC 9781 Synonym
- Hydrogenated cardanol Synonym
- Cardanol C15:0 Synonym
- NC 510 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 304.52 g/mol | CAS Common Chemistry |
| 304.518 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=CC(=C1)CCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C21H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h15,17-19,22H,2-14,16H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PTFIPECGHSYQNR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 53.5 °C | CAS Common Chemistry |
| Name | Hydrogenated cardanol | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 7.025900000000008 | RDKit |
| 7.0259 | RDKit | |
| 6.83 | chempirical lib | |
| Molar Refractivity | 97.50580000000008 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 304.276615772 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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 = 304.52 g/mol. Edit any field — others recompute live.
