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5-Dodecyne
CAS: 19780-12-2 | C12H22
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19780-12-2
Molecular Formula:
C12H22
Molecular Mass:
166.31 g/mol
Names and Synonyms:
5-Dodecyne
5-Dodecyne
Identifiers:
SMILES:
CCCCC#CCCCCCC
InChI:
InChI=1S/C12H22/c1-3-5-7-9-11-12-10-8-6-4-2/h3-9,11H2,1-2H3
Key Properties
Boiling Point
100-105 °C @ Press: 16 Torr
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.31 g/mol | CAS Common Chemistry |
| 166.30799999999996 g/mol | RDKit | |
| 166.172150704 g/mol | RDKit | |
| Boiling Point | 100-105 °C @ Press: 16 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 56.060000000000045 | RDKit |
