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Molecule
Docosane
CAS: 629-97-0 · C22H46
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 629-97-0
- Molecular Formula
- C22H46
- Molecular Mass
- 310.61 g/mol
Identifiers
CAS Registry Number
629-97-0
SMILES
CCCCCCCCCCCCCCCCCCCCCC
InChI Key
HOWGUJZVBDQJKV-UHFFFAOYSA-N
InChI
InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3
Names and Synonyms
- Docosane Synonym
- Docosane Synonym
- n-Docosane Synonym
- NSC 77139 Synonym
- Parafol 22-95 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 310.61 g/mol | CAS Common Chemistry |
| Boiling Point | 368.6 °C | CAS Common Chemistry |
| Canonical SMILES | CCCCCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HOWGUJZVBDQJKV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44.4 °C | CAS Common Chemistry |
| Name | Docosane | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 19 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 8.828200000000002 | RDKit |
| 8.8282 | RDKit | |
| 8.83 | chempirical lib | |
| Molar Refractivity | 103.6880000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 310.359951472 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 310.61 g/mol. Edit any field — others recompute live.
