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Molecule
1,5-Hexadiyne
CAS: 628-16-0 · C6H6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 628-16-0
- Molecular Formula
- C6H6
- Molecular Mass
- 78.11 g/mol
Identifiers
CAS Registry Number
628-16-0
SMILES
C#CCCC#C
InChI Key
YFIBSNDOVCWPBL-UHFFFAOYSA-N
InChI
InChI=1S/C6H6/c1-3-5-6-4-2/h1-2H,5-6H2
Names and Synonyms
- 1,5-Hexadiyne Synonym
- 1,5-Hexadiyne Synonym
- Bipropargyl Synonym
- Dipropargyl Synonym
- NSC 155174 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 | |
| Density | 0.80 g/cm³ | CAS Common Chemistry |
| 0.79943 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 86 °C | CAS Common Chemistry |
| Canonical SMILES | C#CCCC#C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6/c1-3-5-6-4-2/h1-2H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YFIBSNDOVCWPBL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -6 °C | CAS Common Chemistry |
| Name | 1,5-Hexadiyne | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | 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
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MW = 78.11 g/mol; density = 0.800 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6.
