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1,5-Cyclooctadiene
CAS: 111-78-4 | C8H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-78-4
Molecular Formula:
C8H12
Molecular Mass:
108.18 g/mol
Names and Synonyms:
1,5-Cyclooctadiene
1,5-Cyclooctadiene
1,5-COD
COD
NSC 60155
cis-1,5-Cyclooctadiene
Identifiers:
SMILES:
C1=CCCC=CCC1
InChI:
InChI=1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-2,7-8H,3-6H2
Key Properties
Boiling Point
150.8 °C @ Press: 757 Torr
CAS Common Chemistry
Melting Point
-70--69 °C
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 | 108.18 g/mol | CAS Common Chemistry |
| 108.18399999999998 g/mol | RDKit | |
| 108.093900384 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8818 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,5-Cyclooctadiene | CAS Common Chemistry |
| Boiling Point | 150.8 °C @ Press: 757 Torr | CAS Common Chemistry |
| Canonical SMILES | C1=CCCC=CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-2,7-8H,3-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VYXHVRARDIDEHS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -70--69 °C | CAS Common Chemistry |
| Name | 1,5-Cyclooctadiene | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 2.6728000000000014 | RDKit |
| Molar Refractivity | 36.748 | RDKit |
