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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 Weight:
140.26999999999998 g/mol
Names and Synonyms:
Butylcyclohexane
NSC 8469
n-Butylcyclohexane
Butane, 1-cyclohexyl-
Butylcyclohexane
Cyclohexane, butyl-
Identifiers:
SMILES:
CCCCC1CCCCC1
InChI:
InChI=1S/C10H20/c1-2-3-7-10-8-5-4-6-9-10/h10H,2-9H2,1H3
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
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 140.27 g/mol | Legacy Database |
density | 0.82 g/cm³ | Legacy Database |
cas-boiling-point | 180.9 °C None | Legacy Database |
cas-canonical-smile | CCCCC1CCCCC1 None | Legacy Database |
cas-density | 0.8178 g/cm3 @ Temp: 20 °C None | Legacy Database |
cas-inchi | InChI=1S/C10H20/c1-2-3-7-10-8-5-4-6-9-10/h10H,2-9H2,1H3 None | Legacy Database |
cas-inchi-key | InChIKey=GGBJHURWWWLEQH-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | -74.7 °C None | Legacy Database |
cas-name | Butylcyclohexane None | Legacy Database |
LogP | 3.7569000000000026 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 140.26999999999998 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 140.15650064 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 10 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 0 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 3 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 46.10000000000002 | RDKit |