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Molecule
1-Nonyne
CAS: 3452-09-3 · C9H16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3452-09-3
- Molecular Formula
- C9H16
- Molecular Mass
- 124.23 g/mol
Identifiers
CAS Registry Number
3452-09-3
SMILES
C#CCCCCCCC
InChI Key
OSSQSXOTMIGBCF-UHFFFAOYSA-N
InChI
InChI=1S/C9H16/c1-3-5-7-9-8-6-4-2/h1H,4-9H2,2H3
Names and Synonyms
- 1-Nonyne Synonym
- 1-Nonyne Synonym
- Heptylacetylene Synonym
- n-Heptylacetylene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.23 g/mol | CAS Common Chemistry |
| 124.227 g/mol | RDKit | |
| Density | 0.79 g/cm³ | CAS Common Chemistry |
| 0.7924 g/cm3 @ 13 °C | CAS Common Chemistry | |
| Boiling Point | 150.8 °C | CAS Common Chemistry |
| Canonical SMILES | C#CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H16/c1-3-5-7-9-8-6-4-2/h1H,4-9H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OSSQSXOTMIGBCF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -50 °C | CAS Common Chemistry |
| Name | 1-Nonyne | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.980100000000001 | RDKit |
| 2.9801 | RDKit | |
| 3.15 | chempirical lib | |
| Molar Refractivity | 42.20900000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 124.12520051199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 124.23 g/mol; density = 0.790 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H16.
