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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 Weight:
78.11399999999999 g/mol
Names and Synonyms:
2,4-Hexadiyne
Common Name
Dimethylbutadiyne
Synonym
Dimethyldiacetylene
Synonym
2,4-Hexadiyne
Synonym
Identifiers:
SMILES:
CC#CC#CC
InChI:
InChI=1S/C6H6/c1-3-5-6-4-2/h1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 78.11 g/mol | Legacy Database |
| cas-boiling-point | 129.5 °C None | Legacy Database |
| cas-canonical-smile | C(C#CC)#CC None | Legacy Database |
| cas-inchi | InChI=1S/C6H6/c1-3-5-6-4-2/h1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=PCTCNWZFDASPLA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 67.8 °C None | Legacy Database |
| cas-name | 2,4-Hexadiyne None | Legacy Database |
| LogP | 1.033 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 78.11399999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 78.046950192 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.89999999999999 | RDKit |