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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 Mass:
126.24 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
Key Properties
Boiling Point
134.2-134.9 °C
CAS Common Chemistry
Density
0.77 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 | 126.24 g/mol | CAS Common Chemistry |
| 126.243 g/mol | RDKit | |
| 126.140850576 g/mol | RDKit | |
| Density | 0.77 g/cm³ | CAS Common Chemistry |
| 0.7722 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 134.2-134.9 °C | CAS Common Chemistry |
| Canonical SMILES | CC1CCC(C)(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H18/c1-8-4-6-9(2,3)7-5-8/h8H,4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UIWORXHEVNIOJG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,4-Trimethylcyclohexane | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 3.2227000000000023 | RDKit |
| Molar Refractivity | 41.413000000000004 | RDKit |
