Back to Search
Molecule
2,4-Hexadiyne
CAS: 2809-69-0 · C6H6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2809-69-0
- Molecular Formula
- C6H6
- Molecular Mass
- 78.11 g/mol
Identifiers
CAS Registry Number
2809-69-0
SMILES
CC#CC#CC
InChI Key
PCTCNWZFDASPLA-UHFFFAOYSA-N
InChI
InChI=1S/C6H6/c1-3-5-6-4-2/h1-2H3
Names and Synonyms
- 2,4-Hexadiyne Systematic Name
- 2,4-Hexadiyne Synonym
- Dimethyldiacetylene Synonym
- Dimethylbutadiyne Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 78.11 g/mol | CAS Common Chemistry |
| 78.11399999999999 g/mol | RDKit | |
| 78.114 g/mol | RDKit | |
| Boiling Point | 129.5 °C | CAS Common Chemistry |
| Canonical SMILES | C(C#CC)#CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H6/c1-3-5-6-4-2/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PCTCNWZFDASPLA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67.8 °C | CAS Common Chemistry |
| Name | 2,4-Hexadiyne | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.033 | RDKit |
| Molar Refractivity | 26.89999999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 78.046950192 g/mol | RDKit |
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
Convert
Quick conversion
MW = 78.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6.
