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Molecule
1-Tetradecyne
CAS: 765-10-6 · C14H26
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 765-10-6
- Molecular Formula
- C14H26
- Molecular Mass
- 194.36 g/mol
Identifiers
CAS Registry Number
765-10-6
SMILES
C#CCCCCCCCCCCCC
InChI Key
DZEFNRWGWQDGTR-UHFFFAOYSA-N
InChI
InChI=1S/C14H26/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h1H,4-14H2,2H3
Names and Synonyms
- 1-Tetradecyne Synonym
- 1-Tetradecyne 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 | |
| Canonical SMILES | C#CCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H26/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h1H,4-14H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DZEFNRWGWQDGTR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Tetradecyne | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.9306000000000045 | RDKit |
| 4.9306 | RDKit | |
| 5.1 | chempirical lib | |
| Molar Refractivity | 65.29400000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 194.203450832 g/mol | RDKit |
| Boiling Point | 132-134 °C @ 14 Torr | CAS Common Chemistry |
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 = 194.36 g/mol. Edit any field — others recompute live.
