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1,9-Decadiene
CAS: 1647-16-1 | C10H18
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1647-16-1
Molecular Formula:
C10H18
Molecular Weight:
138.254 g/mol
Names and Synonyms:
1,9-Decadiene
NSC 102789
1,9-Decadiene
Deca-1,9-diene
α,ω-Decadiene
Identifiers:
SMILES:
C=CCCCCCCC=C
InChI:
InChI=1S/C10H18/c1-3-5-7-9-10-8-6-4-2/h3-4H,1-2,5-10H2
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 | 138.254 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.140850576 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 7 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 | 3.6990000000000025 | RDKit |
| molecular_mass | 138.25 g/mol | Legacy Database |
| density | 0.75 g/cm³ | Legacy Database |
| cas-boiling-point | 167 °C None | Legacy Database |
| cas-canonical-smile | C=CCCCCCCC=C None | Legacy Database |
| cas-density | 0.7484 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C10H18/c1-3-5-7-9-10-8-6-4-2/h3-4H,1-2,5-10H2 None | Legacy Database |
| cas-inchi-key | InChIKey=NLDGJRWPPOSWLC-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1,9-Decadiene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 48.09600000000003 | RDKit |
