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Cyclooctene
CAS: 931-88-4 | C8H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
931-88-4
Molecular Formula:
C8H14
Molecular Weight:
110.2 g/mol
Names and Synonyms:
Cyclooctene
Cyclooctene
NSC 72425
Identifiers:
SMILES:
C1=CCCCCCC1
InChI:
InChI=1S/C8H14/c1-2-4-6-8-7-5-3-1/h1-2H,3-8H2
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 |
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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 | 110.2 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 110.109550448 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 8 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 | 2.8968000000000016 | RDKit |
molecular_mass | 110.20 g/mol | Legacy Database |
density | 0.85 g/cm³ | Legacy Database |
cas-boiling-point | 85.5 °C None | Legacy Database |
cas-canonical-smile | C1=CCCCCCC1 None | Legacy Database |
cas-density | 0.8519 g/cm3 @ Temp: 15 °C None | Legacy Database |
cas-inchi | InChI=1S/C8H14/c1-2-4-6-8-7-5-3-1/h1-2H,3-8H2 None | Legacy Database |
cas-inchi-key | InChIKey=URYYVOIYTNXXBN-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 219 °C None | Legacy Database |
cas-name | Cyclooctene None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 36.842 | RDKit |