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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 Weight:
124.227 g/mol
Names and Synonyms:
Allylcyclohexane
Cyclohexane, 2-propen-1-yl-
Cyclohexane, allyl-
Cyclohexane, 2-propenyl-
2-Propen-1-ylcyclohexane
1-Propene, 3-cyclohexyl-
1-Cyclohexyl-2-propene
Allylcyclohexane
3-Cyclohexyl-1-propene
Allycyclohexane
2-Propenyl cyclohexane
NSC 110882
Identifiers:
SMILES:
C=CCC1CCCCC1
InChI:
InChI=1S/C9H16/c1-2-6-9-7-4-3-5-8-9/h2,9H,1,3-8H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 124.227 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 124.12520051199999 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 | 2 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 | 3.142800000000002 | RDKit |
| molecular_mass | 124.23 g/mol | Legacy Database |
| density | 0.82 g/cm³ | Legacy Database |
| cas-boiling-point | 132 °C None | Legacy Database |
| cas-canonical-smile | C=CCC1CCCCC1 None | Legacy Database |
| cas-density | 0.8156 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H16/c1-2-6-9-7-4-3-5-8-9/h2,9H,1,3-8H2 None | Legacy Database |
| cas-inchi-key | InChIKey=KVOZXXSUSRZIKD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 330 °C None | Legacy Database |
| cas-name | Allylcyclohexane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.38900000000001 | RDKit |
