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Cyclohexa-1,4-Diene
CAS: 628-41-1 | C6H8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
628-41-1
Molecular Formula:
C6H8
Molecular Weight:
80.13 g/mol
Names and Synonyms:
Cyclohexa-1,4-Diene
Synonym
1,4-Cyclohexadiene
Synonym
1,4-Dihydrobenzene
Synonym
Identifiers:
SMILES:
C1=CCC=CC1
InChI:
InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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 |
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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 | 80.13 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 80.062600256 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 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 | 1.8926 | RDKit |
| molecular_mass | 80.13 g/mol | Legacy Database |
| density | 0.86 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Cyclohexa-1,4-diene None | Legacy Database |
| cas-boiling-point | 85.5 °C None | Legacy Database |
| cas-canonical-smile | C1=CCC=CC1 None | Legacy Database |
| cas-density | 0.8569 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=UVJHQYIOXKWHFD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -49.2 °C None | Legacy Database |
| cas-name | 1,4-Cyclohexadiene None | Legacy Database |
| wikipedia-name | Cyclohexa-1,4-diene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.51399999999999 | RDKit |