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Cycloheptatriene
CAS: 544-25-2 | C7H8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
544-25-2
Molecular Formula:
C7H8
Molecular Weight:
92.14099999999999 g/mol
Names and Synonyms:
Cycloheptatriene
Common Name
Cycloheptatriene
Synonym
Tropiliden
Synonym
Tropilidene
Synonym
1,3,5-Cycloheptatriene
Synonym
Identifiers:
SMILES:
C1=CC=CCC=C1
InChI:
InChI=1S/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 92.14 g/mol | Legacy Database |
| density | 0.89 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Cycloheptatriene None | Legacy Database |
| cas-boiling-point | 117 °C None | Legacy Database |
| cas-canonical-smile | C1=CC=CCC=C1 None | Legacy Database |
| cas-density | 0.8876 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=CHVJITGCYZJHLR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -79.5 °C None | Legacy Database |
| cas-name | Cycloheptatriene None | Legacy Database |
| wikipedia-name | Cycloheptatriene None | Legacy Database |
| LogP | 2.0587 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 92.14099999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 92.062600256 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.036999999999985 | RDKit |