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Icosane
CAS: 112-95-8 | C20H42
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112-95-8
Molecular Formula:
C20H42
Molecular Mass:
282.56 g/mol
Names and Synonyms:
Icosane
Eicosane
n-Eicosane
NSC 62789
Parafol 20Z
MPCM 37
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCCCC
InChI:
InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3
Key Properties
Boiling Point
343 °C
CAS Common Chemistry
Melting Point
36.8 °C
CAS Common Chemistry
Density
0.79 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 | 282.56 g/mol | CAS Common Chemistry |
| 282.5559999999999 g/mol | RDKit | |
| 282.328651344 g/mol | RDKit | |
| Density | 0.79 g/cm³ | CAS Common Chemistry |
| 0.7889 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Icosane | CAS Common Chemistry |
| Boiling Point | 343 °C | CAS Common Chemistry |
| Canonical SMILES | CCCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CBFCDTFDPHXCNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 36.8 °C | CAS Common Chemistry |
| Name | Eicosane | CAS Common Chemistry |
| Icosane | CAS Common Chemistry | |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 8.048000000000007 | RDKit |
| Molar Refractivity | 94.4540000000001 | RDKit |
