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1-Docosene
CAS: 1599-67-3 | C22H44
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1599-67-3
Molecular Formula:
C22H44
Molecular Mass:
308.59 g/mol
Names and Synonyms:
1-Docosene
1-Docosene
NSC 78486
Identifiers:
SMILES:
C=CCCCCCCCCCCCCCCCCCCCC
InChI:
InChI=1S/C22H44/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-22H2,2H3
Key Properties
Boiling Point
367 °C
CAS Common Chemistry
Melting Point
38 °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 | 308.59 g/mol | CAS Common Chemistry |
| 308.59400000000005 g/mol | RDKit | |
| 308.344301408 g/mol | RDKit | |
| Boiling Point | 367 °C | CAS Common Chemistry |
| Canonical SMILES | C=CCCCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C22H44/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-22H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SPURMHFLEKVAAS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 38 °C | CAS Common Chemistry |
| Name | 1-Docosene | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 19 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 8.604200000000004 | RDKit |
| Molar Refractivity | 103.5940000000001 | RDKit |
