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Heneicosane
CAS: 629-94-7 | C21H44
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
629-94-7
Molecular Formula:
C21H44
Molecular Mass:
296.58 g/mol
Names and Synonyms:
Heneicosane
Heneicosane
n-Heneicosane
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCCCCC
InChI:
InChI=1S/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3
Key Properties
Boiling Point
356.5 °C
CAS Common Chemistry
Melting Point
40.5 °C
CAS Common Chemistry
Density
0.75 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 | 296.58 g/mol | CAS Common Chemistry |
| 296.58299999999997 g/mol | RDKit | |
| 296.344301408 g/mol | RDKit | |
| Density | 0.75 g/cm³ | CAS Common Chemistry |
| 0.7477 g/cm3 @ Temp: 89 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Heneicosane | CAS Common Chemistry |
| Boiling Point | 356.5 °C | CAS Common Chemistry |
| Canonical SMILES | CCCCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FNAZRRHPUDJQCJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 40.5 °C | CAS Common Chemistry |
| Name | Heneicosane | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 8.438100000000006 | RDKit |
| Molar Refractivity | 99.0710000000001 | RDKit |
