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Molecule
Cyclohexa-1,3-Diene
CAS: 592-57-4 · C6H8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 592-57-4
- Molecular Formula
- C6H8
- Molecular Mass
- 80.13 g/mol
Identifiers
CAS Registry Number
592-57-4
SMILES
C1=CCCC=C1
InChI Key
MGNZXYYWBUKAII-UHFFFAOYSA-N
InChI
InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2
Names and Synonyms
- Cyclohexa-1,3-Diene Synonym
- 1,3-Cyclohexadiene Synonym
- Benzene, dihydro- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 80.13 g/mol | CAS Common Chemistry |
| 80.12999999999998 g/mol | RDKit | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.84 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyclohexa-1,3-diene | CAS Common Chemistry |
| Boiling Point | 81 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MGNZXYYWBUKAII-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -89 °C | CAS Common Chemistry |
| Name | 1,3-Cyclohexadiene | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 1.8926 | RDKit |
| Molar Refractivity | 27.51399999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 80.062600256 g/mol | RDKit |
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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MW = 80.13 g/mol; density = 0.840 g/mL. Edit any field — others recompute live.
