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1,3-Cyclooctadiene
CAS: 1700-10-3 | C8H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1700-10-3
Molecular Formula:
C8H12
Molecular Weight:
108.18399999999998 g/mol
Names and Synonyms:
1,3-Cyclooctadiene
(Z,Z)-Cycloocta-1,3-diene
cis,cis-1,3-Cyclooctadiene
NSC 72422
NSC 105773
1,3-Cyclooctadiene
Identifiers:
SMILES:
C1=CCCCCC=C1
InChI:
InChI=1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-4H,5-8H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 108.18399999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 108.093900384 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.6728000000000014 | RDKit |
| molecular_mass | 108.18 g/mol | Legacy Database |
| density | 0.87 g/cm³ | Legacy Database |
| cas-boiling-point | 48 °C @ Press: 25 Torr None | Legacy Database |
| cas-canonical-smile | C=1C=CCCCCC1 None | Legacy Database |
| cas-density | 0.8699 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-4H,5-8H2 None | Legacy Database |
| cas-inchi-key | InChIKey=RRKODOZNUZCUBN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -57.5-55 °C None | Legacy Database |
| cas-name | 1,3-Cyclooctadiene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.748 | RDKit |
