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Molecule
1,7-Octadiyne
CAS: 871-84-1 · C8H10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 871-84-1
- Molecular Formula
- C8H10
- Molecular Mass
- 106.17 g/mol
Identifiers
CAS Registry Number
871-84-1
SMILES
C#CCCCCC#C
InChI Key
DSOJWVLXZNRKCS-UHFFFAOYSA-N
InChI
InChI=1S/C8H10/c1-3-5-7-8-6-4-2/h1-2H,5-8H2
Names and Synonyms
- 1,7-Octadiyne Systematic Name
- 1,7-Octadiyne Synonym
- NSC 35135 Synonym
- Octa-1,7-diyne Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 106.17 g/mol | CAS Common Chemistry |
| 106.16799999999999 g/mol | RDKit | |
| 106.168 g/mol | RDKit | |
| Boiling Point | 135.5 °C | CAS Common Chemistry |
| Canonical SMILES | C#CCCCCC#C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10/c1-3-5-7-8-6-4-2/h1-2H,5-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DSOJWVLXZNRKCS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,7-Octadiyne | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.8132000000000001 | RDKit |
| 1.8132 | RDKit | |
| Molar Refractivity | 36.134 cm³/mol | RDKit |
| Formal Charge | 0 | RDKit |
| Ring Count | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 106.07825032 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 106.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10.
