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Hydrogenated Cardanol
CAS: 501-24-6 | C21H36O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
501-24-6
Molecular Formula:
C21H36O
Molecular Mass:
304.52 g/mol
Names and Synonyms:
Hydrogenated Cardanol
Phenol, 3-pentadecyl-
Phenol, m-pentadecyl-
3-Pentadecylphenol
Cyclogallipharaol
Hydrocardanol
Hydroginkgol
3-n-Pentadecylphenol
Tetrahydroanacardol
m-Pentadecylphenol
Cardolite NC 510
NSC 9781
Hydrogenated cardanol
Cardanol C15:0
NC 510
Identifiers:
SMILES:
CCCCCCCCCCCCCCCc1cccc(O)c1
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
Key Properties
Melting Point
53.5 °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 | 304.52 g/mol | CAS Common Chemistry |
| 304.518 g/mol | RDKit | |
| 304.276615772 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 |
| Molar Refractivity | 97.50580000000008 | RDKit |
