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Tert-Butylcyclohexane
CAS: 3178-22-1 | C10H20
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3178-22-1
Molecular Formula:
C10H20
Molecular Mass:
140.27 g/mol
Names and Synonyms:
Tert-Butylcyclohexane
Cyclohexane, (1,1-dimethylethyl)-
Cyclohexane, tert-butyl-
(1,1-Dimethylethyl)cyclohexane
tert-Butylcyclohexane
NSC 73719
4-tert-Butylcyclohexane
Identifiers:
SMILES:
CC(C)(C)C1CCCCC1
InChI:
InChI=1S/C10H20/c1-10(2,3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3
Key Properties
Boiling Point
171.5 °C
CAS Common Chemistry
Melting Point
-41.2 °C
CAS Common Chemistry
Density
0.83 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.27 g/mol | CAS Common Chemistry |
| 140.26999999999998 g/mol | RDKit | |
| 140.15650064 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.8305 g/cm3 @ Temp: 16 °C | CAS Common Chemistry | |
| Boiling Point | 171.5 °C | CAS Common Chemistry |
| Canonical SMILES | CC(C)(C)C1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H20/c1-10(2,3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XTVMZZBLCLWBPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -41.2 °C | CAS Common Chemistry |
| Name | tert-Butylcyclohexane | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.6128000000000027 | RDKit |
| Molar Refractivity | 46.03000000000002 | RDKit |
