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Molecule
2-Propyn-1-Ylcyclohexane
CAS: 17715-00-3 · C9H14
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17715-00-3
- Molecular Formula
- C9H14
- Molecular Mass
- 122.21 g/mol
Identifiers
CAS Registry Number
17715-00-3
SMILES
C#CCC1CCCCC1
InChI Key
UARFKZSJGDQRLF-UHFFFAOYSA-N
InChI
InChI=1S/C9H14/c1-2-6-9-7-4-3-5-8-9/h1,9H,3-8H2
Names and Synonyms
- 2-Propyn-1-Ylcyclohexane Synonym
- Cyclohexane, 2-propyn-1-yl- Synonym
- Cyclohexane, 2-propynyl- Synonym
- Propyne, 3-cyclohexyl- Synonym
- 2-Propyn-1-ylcyclohexane Synonym
- 3-Cyclohexyl-1-propyne Synonym
- 2-Propynylcyclohexane Synonym
- Propargylcyclohexane Synonym
- 3-Cyclohexylpropyne Synonym
- 1-Prop-2-ynylcyclohexane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.21 g/mol | CAS Common Chemistry |
| 122.21100000000001 g/mol | RDKit | |
| 122.211 g/mol | RDKit | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.836 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 157.5 °C | CAS Common Chemistry |
| Canonical SMILES | C#CCC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H14/c1-2-6-9-7-4-3-5-8-9/h1,9H,3-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UARFKZSJGDQRLF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Propyn-1-ylcyclohexane | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.5900000000000007 | RDKit |
| 2.59 | RDKit | |
| Molar Refractivity | 40.025000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 122.109550448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 122.21 g/mol; density = 0.840 g/mL. Edit any field — others recompute live.
