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Molecule
5-Dodecyne
CAS: 19780-12-2 · C12H22
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19780-12-2
- Molecular Formula
- C12H22
- Molecular Mass
- 166.31 g/mol
Identifiers
CAS Registry Number
19780-12-2
SMILES
CCCCC#CCCCCCC
InChI Key
JQPXWRQCSIYOOP-UHFFFAOYSA-N
InChI
InChI=1S/C12H22/c1-3-5-7-9-11-12-10-8-6-4-2/h3-9,11H2,1-2H3
Names and Synonyms
- 5-Dodecyne Systematic Name
- 5-Dodecyne Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.31 g/mol | CAS Common Chemistry |
| 166.30799999999996 g/mol | RDKit | |
| 166.308 g/mol | RDKit | |
| Canonical SMILES | C(#CCCCCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H22/c1-3-5-7-9-11-12-10-8-6-4-2/h3-9,11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JQPXWRQCSIYOOP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Dodecyne | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 4.150400000000004 | RDKit |
| 4.1504 | RDKit | |
| 4.32 | chempirical lib | |
| Molar Refractivity | 56.060000000000045 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 166.172150704 g/mol | RDKit |
| Boiling Point | 100-105 °C @ 16 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 = 166.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H22.
