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Molecule
1,7-Octadiene
CAS: 3710-30-3 · C8H14
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3710-30-3
- Molecular Formula
- C8H14
- Molecular Mass
- 110.20 g/mol
Identifiers
CAS Registry Number
3710-30-3
SMILES
C=CCCCCC=C
InChI Key
XWJBRBSPAODJER-UHFFFAOYSA-N
InChI
InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-8H2
Names and Synonyms
- 1,7-Octadiene Systematic Name
- 1,7-Octadiene Synonym
- α,ω-Octadiene Synonym
- NSC 82324 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.20 g/mol | CAS Common Chemistry |
| 110.19999999999999 g/mol | RDKit | |
| 110.2 g/mol | RDKit | |
| Density | 0.73 g/cm³ | CAS Common Chemistry |
| 0.7293 g/cm3 @ 21.44 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,7-Octadiene | CAS Common Chemistry |
| Boiling Point | 114 °C | CAS Common Chemistry |
| Canonical SMILES | C=CCCCCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XWJBRBSPAODJER-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -70 °C | CAS Common Chemistry |
| Name | 1,7-Octadiene | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.918800000000002 | RDKit |
| 2.9188 | RDKit | |
| 2.65 | chempirical lib | |
| Molar Refractivity | 38.862 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 110.109550448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 110.20 g/mol; density = 0.730 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14.
