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Molecule
Tert-Butylcyclohexane
CAS: 3178-22-1 · C10H20
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3178-22-1
- Molecular Formula
- C10H20
- Molecular Mass
- 140.27 g/mol
Identifiers
CAS Registry Number
3178-22-1
SMILES
CC(C)(C)C1CCCCC1
InChI Key
XTVMZZBLCLWBPM-UHFFFAOYSA-N
InChI
InChI=1S/C10H20/c1-10(2,3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3
Names and Synonyms
- Tert-Butylcyclohexane Common Name
- Cyclohexane, (1,1-dimethylethyl)- Synonym
- Cyclohexane, tert-butyl- Synonym
- (1,1-Dimethylethyl)cyclohexane Synonym
- tert-Butylcyclohexane Synonym
- NSC 73719 Synonym
- 4-tert-Butylcyclohexane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.27 g/mol | CAS Common Chemistry |
| 140.26999999999998 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.8305 g/cm3 @ 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 |
| 3.6128 | RDKit | |
| 3.9 | chempirical lib | |
| Molar Refractivity | 46.03000000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 140.15650064 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
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Quick conversion
MW = 140.27 g/mol; density = 0.830 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H20.
