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Molecule
Octacosane
CAS: 630-02-4 · C28H58
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 630-02-4
- Molecular Formula
- C28H58
- Molecular Mass
- 394.77 g/mol
Identifiers
CAS Registry Number
630-02-4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI Key
ZYURHZPYMFLWSH-UHFFFAOYSA-N
InChI
InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
Names and Synonyms
- Octacosane Common Name
- Octacosane Synonym
- n-Octacosane Synonym
- NSC 5549 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 394.77 g/mol | CAS Common Chemistry |
| 394.7720000000003 g/mol | RDKit | |
| 394.772 g/mol | RDKit | |
| Boiling Point | 431.6 °C | CAS Common Chemistry |
| Canonical SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZYURHZPYMFLWSH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64.5 °C | CAS Common Chemistry |
| Name | Octacosane | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 25 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 11.168799999999989 | RDKit |
| 11.1688 | RDKit | |
| 11.17 | chempirical lib | |
| Molar Refractivity | 131.39000000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 394.45385185599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 394.77 g/mol. Edit any field — others recompute live.
