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Molecule
1,3-Cyclooctadiene
CAS: 1700-10-3 · C8H12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1700-10-3
- Molecular Formula
- C8H12
- Molecular Mass
- 108.18 g/mol
Identifiers
CAS Registry Number
1700-10-3
SMILES
C1=CCCCCC=C1
InChI Key
RRKODOZNUZCUBN-UHFFFAOYSA-N
InChI
InChI=1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-4H,5-8H2
Names and Synonyms
- 1,3-Cyclooctadiene Systematic Name
- 1,3-Cyclooctadiene Synonym
- NSC 105773 Synonym
- NSC 72422 Synonym
- cis,cis-1,3-Cyclooctadiene Synonym
- (Z,Z)-Cycloocta-1,3-diene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 108.18 g/mol | CAS Common Chemistry |
| 108.18399999999998 g/mol | RDKit | |
| 108.184 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8699 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | C=1C=CCCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-4H,5-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RRKODOZNUZCUBN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -57.5-55 °C | CAS Common Chemistry |
| Name | 1,3-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 |
| 2.6728 | RDKit | |
| 2.41 | chempirical lib | |
| Molar Refractivity | 36.748 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 108.093900384 g/mol | RDKit |
| Boiling Point | 48 °C @ 25 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 108.18 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12.
