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Pentylcyclohexane
CAS: 4292-92-6 | C11H22
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4292-92-6
Molecular Formula:
C11H22
Molecular Weight:
154.29699999999997 g/mol
Names and Synonyms:
Pentylcyclohexane
Cyclohexane, pentyl-
Pentylcyclohexane
Pentane, 1-cyclohexyl-
Amylcyclohexane
Identifiers:
SMILES:
CCCCCC1CCCCC1
InChI:
InChI=1S/C11H22/c1-2-3-5-8-11-9-6-4-7-10-11/h11H,2-10H2,1H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | cas-boiling-point | 203.7 °C | Legacy Database |
| cas-density | 0.802 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C11H22/c1-2-3-5-8-11-9-6-4-7-10-11/h11H,2-10H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=HLTMUYBTNSVOFY-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | -57.5 °C | Legacy Database | |
| cas-name | Pentylcyclohexane | Legacy Database | |
| LogP | 4.147000000000004 | RDKit | |
| molecular_mass | 154.30 g/mol | Legacy Database | |
| density | 0.80 g/cm³ | Legacy Database | |
| cas-canonical-smile | CCCCCC1CCCCC1 | Legacy Database | |
| Molecular | Molecular Weight | 154.29699999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.172150704 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 4 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 0.0 Ų | RDKit |
| Molar | Molar Refractivity | 50.717000000000034 | RDKit |
