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Molecule
1,8-Nonadiene
CAS: 4900-30-5 · C9H16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4900-30-5
- Molecular Formula
- C9H16
- Molecular Mass
- 124.23 g/mol
Identifiers
CAS Registry Number
4900-30-5
SMILES
C=CCCCCCC=C
InChI Key
VJHGSLHHMIELQD-UHFFFAOYSA-N
InChI
InChI=1S/C9H16/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-9H2
Names and Synonyms
- 1,8-Nonadiene Synonym
- 1,8-Nonadiene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.23 g/mol | CAS Common Chemistry |
| 124.22699999999999 g/mol | RDKit | |
| 124.227 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.8159 g/cm3 @ 21 °C | CAS Common Chemistry | |
| Boiling Point | 142.5 °C | CAS Common Chemistry |
| Canonical SMILES | C=CCCCCCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C9H16/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VJHGSLHHMIELQD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -21 °C | CAS Common Chemistry |
| Name | 1,8-Nonadiene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.308900000000002 | RDKit |
| 3.3089 | RDKit | |
| 3.04 | chempirical lib | |
| Molar Refractivity | 43.47900000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 124.12520051199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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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MW = 124.23 g/mol; density = 0.820 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H16.
