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1-Eicosene
CAS: 3452-07-1 | C20H40
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3452-07-1
Molecular Formula:
C20H40
Molecular Mass:
280.54 g/mol
Names and Synonyms:
1-Eicosene
1-Eicosene
Cetyl ethylene
α-Eicosene
Neodene C 20
NSC 77138
Methylene nonadecane
Identifiers:
SMILES:
C=CCCCCCCCCCCCCCCCCCC
InChI:
InChI=1S/C20H40/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3H,1,4-20H2,2H3
Key Properties
Boiling Point
341 °C
CAS Common Chemistry
Melting Point
28.5 °C
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 | 280.54 g/mol | CAS Common Chemistry |
| 280.53999999999996 g/mol | RDKit | |
| 280.31300128 g/mol | RDKit | |
| Boiling Point | 341 °C | CAS Common Chemistry |
| Canonical SMILES | C=CCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H40/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3H,1,4-20H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VAMFXQBUQXONLZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 28.5 °C | CAS Common Chemistry |
| Name | 1-Eicosene | 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 | 7.824000000000007 | RDKit |
| Molar Refractivity | 94.36000000000008 | RDKit |
