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1,7-Octadiene
CAS: 3710-30-3 | C8H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3710-30-3
Molecular Formula:
C8H14
Molecular Weight:
110.19999999999999 g/mol
Names and Synonyms:
1,7-Octadiene
NSC 82324
α,ω-Octadiene
1,7-Octadiene
Identifiers:
SMILES:
C=CCCCCC=C
InChI:
InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-8H2
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 |
|---|
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 110.19999999999999 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 | 5 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 | 2.918800000000002 | RDKit |
| molecular_mass | 110.20 g/mol | Legacy Database |
| density | 0.73 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1,7-Octadiene None | Legacy Database |
| cas-boiling-point | 114 °C None | Legacy Database |
| cas-canonical-smile | C=CCCCCC=C None | Legacy Database |
| cas-density | 0.7293 g/cm3 @ Temp: 21.44 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-8H2 None | Legacy Database |
| cas-inchi-key | InChIKey=XWJBRBSPAODJER-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -70 °C None | Legacy Database |
| cas-name | 1,7-Octadiene None | Legacy Database |
| wikipedia-name | 1,7-Octadiene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.862 | RDKit |
