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Cyclododecatriene
CAS: 706-31-0 | C12H18
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
706-31-0
Molecular Formula:
C12H18
Molecular Mass:
162.28 g/mol
Names and Synonyms:
Cyclododecatriene
1,5,9-Cyclododecatriene, (1E,5E,9Z)-
1,5,9-Cyclododecatriene, (E,E,Z)-
(1E,5E,9Z)-1,5,9-Cyclododecatriene
1-cis-5-trans-9-trans-Cyclododecatriene
trans,trans,cis-1,5,9-Cyclododecatriene
cis,trans,trans-1,5,9-Cyclododecatriene
(E,E,Z)-1,5,9-Cyclododecatriene
(Z,E,E)-1,5,9-Cyclododecatriene
(1Z,5E,9E)-Cyclododecatriene
Identifiers:
SMILES:
C1=CCC/C=C/CC/C=C/CC/1
InChI:
InChI=1S/C12H18/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-2,7-10H,3-6,11-12H2/b2-1-,9-7+,10-8+
Key Properties
Boiling Point
96 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
-18 °C
CAS Common Chemistry
Density
0.89 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 | 162.28 g/mol | CAS Common Chemistry |
| 162.27599999999995 g/mol | RDKit | |
| 162.140850576 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.8895 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyclododecatriene | CAS Common Chemistry |
| Melting Point | -18 °C | CAS Common Chemistry |
| Boiling Point | 96 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | C1=CCCC=CCCC=CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H18/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-2,7-10H,3-6,11-12H2/b2-1-,9-7+,10-8+ | CAS Common Chemistry |
| InChI Key | InChIKey=ZOLLIQAKMYWTBR-RYMQXAEESA-N | CAS Common Chemistry |
| Name | trans,trans,cis-1,5,9-Cyclododecatriene | CAS Common Chemistry |
| Cyclododecatriene | 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 | 4.009200000000003 | RDKit |
| Molar Refractivity | 55.122000000000035 | RDKit |
