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Cyclooctatetraene
CAS: 629-20-9 | C8H8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
629-20-9
Molecular Formula:
C8H8
Molecular Mass:
104.15 g/mol
Names and Synonyms:
Cyclooctatetraene
1,3,5,7-Cyclooctatetraene
[8]Annulene
Cyclooctatetraene
NSC 5093
Identifiers:
SMILES:
C1=CC=C/C=CC=C/1
InChI:
InChI=1S/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1?,4-2?,5-3-,6-4-,7-5?,8-6?,8-7-
Key Properties
Boiling Point
140.5 °C
CAS Common Chemistry
Melting Point
-4.7 °C
CAS Common Chemistry
Density
0.93 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.15 g/mol | CAS Common Chemistry |
| 104.15199999999997 g/mol | RDKit | |
| 104.062600256 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.925 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyclooctatetraene | CAS Common Chemistry |
| Boiling Point | 140.5 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1?,4-2?,5-3-,6-4-,7-5?,8-6?,8-7- | CAS Common Chemistry |
| InChI Key | InChIKey=KDUIUFJBNGTBMD-DLMDZQPMSA-N | CAS Common Chemistry |
| Melting Point | -4.7 °C | CAS Common Chemistry |
| Name | Cyclooctatetraene | 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 | 2.2248 | RDKit |
| Molar Refractivity | 36.559999999999995 | RDKit |
