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1,1,4-Trimethylcyclohexane
CAS: 7094-27-1 | C9H18
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7094-27-1
Molecular Formula:
C9H18
Molecular Weight:
126.243 g/mol
Names and Synonyms:
1,1,4-Trimethylcyclohexane
Cyclohexane, 1,1,4-trimethyl-
1,1,4-Trimethylcyclohexane
Identifiers:
SMILES:
CC1CCC(C)(C)CC1
InChI:
InChI=1S/C9H18/c1-8-4-6-9(2,3)7-5-8/h8H,4-7H2,1-3H3
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 | 126.24 g/mol | Legacy Database |
| density | 0.77 g/cm³ | Legacy Database |
| cas-boiling-point | 134.2-134.9 °C None | Legacy Database |
| cas-canonical-smile | CC1CCC(C)(C)CC1 None | Legacy Database |
| cas-density | 0.7722 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H18/c1-8-4-6-9(2,3)7-5-8/h8H,4-7H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=UIWORXHEVNIOJG-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1,1,4-Trimethylcyclohexane None | Legacy Database |
| LogP | 3.2227000000000023 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.243 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.140850576 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 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 | 41.413000000000004 | RDKit |
