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Butylcyclohexane
CAS: 1678-93-9 | C10H20
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1678-93-9
Molecular Formula:
C10H20
Molecular Mass:
140.27 g/mol
Names and Synonyms:
Butylcyclohexane
Cyclohexane, butyl-
Butylcyclohexane
Butane, 1-cyclohexyl-
n-Butylcyclohexane
NSC 8469
Identifiers:
SMILES:
CCCCC1CCCCC1
InChI:
InChI=1S/C10H20/c1-2-3-7-10-8-5-4-6-9-10/h10H,2-9H2,1H3
Key Properties
Boiling Point
180.9 °C
CAS Common Chemistry
Melting Point
-74.7 °C
CAS Common Chemistry
Density
0.82 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 | 0.82 g/cm³ | CAS Common Chemistry |
| 0.8178 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 180.9 °C | CAS Common Chemistry |
| Canonical SMILES | CCCCC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H20/c1-2-3-7-10-8-5-4-6-9-10/h10H,2-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GGBJHURWWWLEQH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -74.7 °C | CAS Common Chemistry |
| Name | Butylcyclohexane | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.7569000000000026 | RDKit |
| Molar Refractivity | 46.10000000000002 | RDKit |
