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Molecule
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
Identifiers
CAS Registry Number
3452-07-1
SMILES
C=CCCCCCCCCCCCCCCCCCC
InChI Key
VAMFXQBUQXONLZ-UHFFFAOYSA-N
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
Names and Synonyms
- 1-Eicosene Synonym
- 1-Eicosene Synonym
- Cetyl ethylene Synonym
- α-Eicosene Synonym
- Neodene C 20 Synonym
- NSC 77138 Synonym
- Methylene nonadecane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.54 g/mol | CAS Common Chemistry |
| 280.53999999999996 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 |
| 7.824 | RDKit | |
| 7.69 | chempirical lib | |
| Molar Refractivity | 94.36000000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 280.31300128 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 = 280.54 g/mol. Edit any field — others recompute live.
