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Molecule
Cyclododecene
CAS: 1501-82-2 · C12H22
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1501-82-2
- Molecular Formula
- C12H22
- Molecular Mass
- 166.31 g/mol
Identifiers
CAS Registry Number
1501-82-2
SMILES
C1=CCCCCCCCCCC1
InChI Key
HYPABJGVBDSCIT-UHFFFAOYSA-N
InChI
InChI=1S/C12H22/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-2H,3-12H2
Names and Synonyms
- Cyclododecene Common Name
- Cyclododecene Synonym
- 1-Cyclododecene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | C1=CCCCCCCCCCC1 | CAS Common Chemistry |
| Molecular Mass | 166.31 g/mol | CAS Common Chemistry |
| 166.30799999999996 g/mol | RDKit | |
| 166.308 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8776 g/cm3 @ 20 °C | CAS Common Chemistry | |
| InChI | InChI=1S/C12H22/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-2H,3-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HYPABJGVBDSCIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99-99.5 °C @ Solvent: Heptane | CAS Common Chemistry |
| Name | Cyclododecene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.457200000000004 | RDKit |
| 4.4572 | RDKit | |
| 4.32 | chempirical lib | |
| Molar Refractivity | 55.310000000000045 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 166.172150704 g/mol | RDKit |
| Boiling Point | 99 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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100
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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 = 166.31 g/mol; density = 0.880 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H22.
