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Molecule
1,3,5-Undecatriene
CAS: 16356-11-9 · C11H18
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16356-11-9
- Molecular Formula
- C11H18
- Molecular Mass
- 150.27 g/mol
Identifiers
CAS Registry Number
16356-11-9
SMILES
C=CC=CC=CCCCCC
InChI Key
JQQDKNVOSLONRS-UHFFFAOYSA-N
InChI
InChI=1S/C11H18/c1-3-5-7-9-11-10-8-6-4-2/h3,5,7,9,11H,1,4,6,8,10H2,2H3
Names and Synonyms
- 1,3,5-Undecatriene Synonym
- 1,3,5-Undecatriene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.27 g/mol | CAS Common Chemistry |
| 150.265 g/mol | RDKit | |
| Canonical SMILES | C=CC=CC=CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H18/c1-3-5-7-9-11-10-8-6-4-2/h3,5,7,9,11H,1,4,6,8,10H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JQQDKNVOSLONRS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3,5-Undecatriene | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.8651000000000026 | RDKit |
| 3.8651 | RDKit | |
| Molar Refractivity | 52.619000000000035 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 150.140850576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 150.27 g/mol. Edit any field — others recompute live.
