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Molecule
1,6-Heptadiyne
CAS: 2396-63-6 · C7H8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2396-63-6
- Molecular Formula
- C7H8
- Molecular Mass
- 92.14 g/mol
Identifiers
CAS Registry Number
2396-63-6
SMILES
C#CCCCC#C
InChI Key
RSPZSDWVQWRAEF-UHFFFAOYSA-N
InChI
InChI=1S/C7H8/c1-3-5-7-6-4-2/h1-2H,5-7H2
Names and Synonyms
- 1,6-Heptadiyne Synonym
- 1,6-Heptadiyne Synonym
- NSC 353895 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 92.14 g/mol | CAS Common Chemistry |
| 92.14099999999999 g/mol | RDKit | |
| 92.141 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.8164 g/cm3 @ 17 °C | CAS Common Chemistry | |
| Boiling Point | 112 °C | CAS Common Chemistry |
| Canonical SMILES | C#CCCCC#C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8/c1-3-5-7-6-4-2/h1-2H,5-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RSPZSDWVQWRAEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -85 °C | CAS Common Chemistry |
| Name | 1,6-Heptadiyne | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.4231 | RDKit |
| Molar Refractivity | 31.51699999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 92.062600256 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 = 92.14 g/mol; density = 0.820 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8.
