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Molecule
Cyclododecane
CAS: 294-62-2 · C12H24
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 294-62-2
- Molecular Formula
- C12H24
- Molecular Mass
- 168.32 g/mol
Identifiers
CAS Registry Number
294-62-2
SMILES
C1CCCCCCCCCCC1
InChI Key
DDTBPAQBQHZRDW-UHFFFAOYSA-N
InChI
InChI=1S/C12H24/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-12H2
Names and Synonyms
- Cyclododecane Synonym
- Cyclododecane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.32 g/mol | CAS Common Chemistry |
| 168.32399999999998 g/mol | RDKit | |
| 168.324 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.82 g/cm3 @ 80 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyclododecane | CAS Common Chemistry |
| Boiling Point | 247 °C | CAS Common Chemistry |
| Canonical SMILES | C1CCCCCCCCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H24/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DDTBPAQBQHZRDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60.4 °C | CAS Common Chemistry |
| Name | Cyclododecane | 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 | 4.681200000000004 | RDKit |
| 4.6812 | RDKit | |
| 4.68 | chempirical lib | |
| Molar Refractivity | 55.404000000000046 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 168.187800768 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 168.32 g/mol; density = 0.820 g/mL. Edit any field — others recompute live.
