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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 Weight:
120.195 g/mol
Names and Synonyms:
1,8-Nonadiyne
1,8-Nonadiyne
NSC 35136
Identifiers:
SMILES:
C#CCCCCCC#C
InChI:
InChI=1S/C9H12/c1-3-5-7-9-8-6-4-2/h1-2H,5-9H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 120.195 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 120.093900384 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.2033000000000005 | RDKit |
| molecular_mass | 120.20 g/mol | Legacy Database |
| density | 0.82 g/cm³ | Legacy Database |
| cas-boiling-point | 162 °C None | Legacy Database |
| cas-canonical-smile | C#CCCCCCC#C None | Legacy Database |
| cas-density | 0.8158 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H12/c1-3-5-7-9-8-6-4-2/h1-2H,5-9H2 None | Legacy Database |
| cas-inchi-key | InChIKey=DMOVPHYFYSASTC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -27.3 °C None | Legacy Database |
| cas-name | 1,8-Nonadiyne None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.75100000000001 | RDKit |
