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2-Propyn-1-Ylcyclohexane
CAS: 17715-00-3 | C9H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17715-00-3
Molecular Formula:
C9H14
Molecular Weight:
122.21100000000001 g/mol
Names and Synonyms:
2-Propyn-1-Ylcyclohexane
Cyclohexane, 2-propyn-1-yl-
Cyclohexane, 2-propynyl-
Propyne, 3-cyclohexyl-
2-Propyn-1-ylcyclohexane
3-Cyclohexyl-1-propyne
2-Propynylcyclohexane
Propargylcyclohexane
3-Cyclohexylpropyne
1-Prop-2-ynylcyclohexane
Identifiers:
SMILES:
C#CCC1CCCCC1
InChI:
InChI=1S/C9H14/c1-2-6-9-7-4-3-5-8-9/h1,9H,3-8H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 122.21 g/mol | Legacy Database |
| density | 0.84 g/cm³ | Legacy Database |
| cas-boiling-point | 157.5 °C None | Legacy Database |
| cas-canonical-smile | C#CCC1CCCCC1 None | Legacy Database |
| cas-density | 0.836 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H14/c1-2-6-9-7-4-3-5-8-9/h1,9H,3-8H2 None | Legacy Database |
| cas-inchi-key | InChIKey=UARFKZSJGDQRLF-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Propyn-1-ylcyclohexane None | Legacy Database |
| LogP | 2.5900000000000007 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 122.21100000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 122.109550448 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 | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.025000000000006 | RDKit |
