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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
Names and Synonyms:
Cyclododecene
Cyclododecene
1-Cyclododecene
Identifiers:
SMILES:
C1=CCCCCCCCCCC1
InChI:
InChI=1S/C12H22/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-2H,3-12H2
Key Properties
Boiling Point
99 °C @ Press: 5 Torr
CAS Common Chemistry
Melting Point
99-99.5 °C @ Solvent: Heptane
CAS Common Chemistry
Density
0.88 g/cm³
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 | 166.31 g/mol | CAS Common Chemistry |
| 166.30799999999996 g/mol | RDKit | |
| 166.172150704 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8776 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 99 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | C1=CCCCCCCCCCC1 | 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 |
| Molar Refractivity | 55.310000000000045 | RDKit |
