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Molecule
1,9-Decadiene
CAS: 1647-16-1 · C10H18
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1647-16-1
- Molecular Formula
- C10H18
- Molecular Mass
- 138.25 g/mol
Identifiers
CAS Registry Number
1647-16-1
SMILES
C=CCCCCCCC=C
InChI Key
NLDGJRWPPOSWLC-UHFFFAOYSA-N
InChI
InChI=1S/C10H18/c1-3-5-7-9-10-8-6-4-2/h3-4H,1-2,5-10H2
Names and Synonyms
- 1,9-Decadiene Systematic Name
- 1,9-Decadiene Synonym
- α,ω-Decadiene Synonym
- NSC 102789 Synonym
- Deca-1,9-diene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.25 g/mol | CAS Common Chemistry |
| 138.254 g/mol | RDKit | |
| Density | 0.75 g/cm³ | CAS Common Chemistry |
| 0.7484 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 167 °C | CAS Common Chemistry |
| Canonical SMILES | C=CCCCCCCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C10H18/c1-3-5-7-9-10-8-6-4-2/h3-4H,1-2,5-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NLDGJRWPPOSWLC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,9-Decadiene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.6990000000000025 | RDKit |
| 3.699 | RDKit | |
| 3.43 | chempirical lib | |
| Molar Refractivity | 48.09600000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 138.140850576 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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MW = 138.25 g/mol; density = 0.750 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H18.
