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Molecule
1,8-Nonadiyne
CAS: 2396-65-8 · C9H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2396-65-8
- Molecular Formula
- C9H12
- Molecular Mass
- 120.20 g/mol
Identifiers
CAS Registry Number
2396-65-8
SMILES
C#CCCCCCC#C
InChI Key
DMOVPHYFYSASTC-UHFFFAOYSA-N
InChI
InChI=1S/C9H12/c1-3-5-7-9-8-6-4-2/h1-2H,5-9H2
Names and Synonyms
- 1,8-Nonadiyne Synonym
- 1,8-Nonadiyne Synonym
- NSC 35136 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.20 g/mol | CAS Common Chemistry |
| 120.195 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.8158 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 162 °C | CAS Common Chemistry |
| Canonical SMILES | C#CCCCCCC#C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12/c1-3-5-7-9-8-6-4-2/h1-2H,5-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DMOVPHYFYSASTC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -27.3 °C | CAS Common Chemistry |
| Name | 1,8-Nonadiyne | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.2033000000000005 | RDKit |
| 2.2033 | RDKit | |
| Molar Refractivity | 40.75100000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 120.093900384 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 = 120.20 g/mol; density = 0.820 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12.
