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Molecule
1,13-Tetradecadiene
CAS: 21964-49-8 · C14H26
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 21964-49-8
- Molecular Formula
- C14H26
- Molecular Mass
- 194.36 g/mol
Identifiers
CAS Registry Number
21964-49-8
SMILES
C=CCCCCCCCCCCC=C
InChI Key
XMRSTLBCBDIKFI-UHFFFAOYSA-N
InChI
InChI=1S/C14H26/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-4H,1-2,5-14H2
Names and Synonyms
- 1,13-Tetradecadiene Systematic Name
- 1,13-Tetradecadiene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.36 g/mol | CAS Common Chemistry |
| 194.36199999999997 g/mol | RDKit | |
| 194.362 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8486 g/cm3 @ 19 °C | CAS Common Chemistry | |
| Canonical SMILES | C=CCCCCCCCCCCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C14H26/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-4H,1-2,5-14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XMRSTLBCBDIKFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,13-Tetradecadiene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.259400000000005 | RDKit |
| 5.2594 | RDKit | |
| 4.99 | chempirical lib | |
| Molar Refractivity | 66.56400000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 194.203450832 g/mol | RDKit |
| Boiling Point | 129-133 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 194.36 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
