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Hexacosane
CAS: 630-01-3 | C26H54
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
630-01-3
Molecular Formula:
C26H54
Molecular Mass:
366.72 g/mol
Names and Synonyms:
Hexacosane
Hexacosane
n-Hexacosane
NSC 122457
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCC
InChI:
InChI=1S/C26H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3
Key Properties
Boiling Point
412.2 °C
CAS Common Chemistry
Melting Point
56.4 °C
CAS Common Chemistry
Density
0.77 g/cm³
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 | 366.72 g/mol | CAS Common Chemistry |
| 366.7180000000002 g/mol | RDKit | |
| 366.422551728 g/mol | RDKit | |
| Density | 0.77 g/cm³ | CAS Common Chemistry |
| 0.7691 g/cm3 @ Temp: 89 °C | CAS Common Chemistry | |
| Boiling Point | 412.2 °C | CAS Common Chemistry |
| Canonical SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C26H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HMSWAIKSFDFLKN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56.4 °C | CAS Common Chemistry |
| Name | Hexacosane | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 23 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 10.388599999999993 | RDKit |
| Molar Refractivity | 122.15600000000012 | RDKit |
