Back to Search
Molecule
Allylcyclohexane
CAS: 2114-42-3 · C9H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2114-42-3
- Molecular Formula
- C9H16
- Molecular Mass
- 124.23 g/mol
Identifiers
CAS Registry Number
2114-42-3
SMILES
C=CCC1CCCCC1
InChI Key
KVOZXXSUSRZIKD-UHFFFAOYSA-N
InChI
InChI=1S/C9H16/c1-2-6-9-7-4-3-5-8-9/h2,9H,1,3-8H2
Names and Synonyms
- Allylcyclohexane Synonym
- Cyclohexane, 2-propen-1-yl- Synonym
- Cyclohexane, allyl- Synonym
- Cyclohexane, 2-propenyl- Synonym
- 2-Propen-1-ylcyclohexane Synonym
- 1-Propene, 3-cyclohexyl- Synonym
- 1-Cyclohexyl-2-propene Synonym
- Allylcyclohexane Synonym
- 3-Cyclohexyl-1-propene Synonym
- Allycyclohexane Synonym
- 2-Propenyl cyclohexane Synonym
- NSC 110882 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 | 0.82 g/cm³ | CAS Common Chemistry |
| 0.8156 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 132 °C | CAS Common Chemistry |
| Canonical SMILES | C=CCC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H16/c1-2-6-9-7-4-3-5-8-9/h2,9H,1,3-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KVOZXXSUSRZIKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 330 °C | CAS Common Chemistry |
| Name | Allylcyclohexane | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.142800000000002 | RDKit |
| 3.1428 | RDKit | |
| 3.15 | chempirical lib | |
| Molar Refractivity | 41.38900000000001 cm³/mol | RDKit |
| Ring Count | 1 | 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
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
Convert
Quick conversion
MW = 124.23 g/mol; density = 0.820 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H16.
