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Trans-1,2-Dimethylcyclohexane
CAS: 6876-23-9 | C8H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6876-23-9
Molecular Formula:
C8H16
Molecular Mass:
112.22 g/mol
Names and Synonyms:
Trans-1,2-Dimethylcyclohexane
Cyclohexane, 1,2-dimethyl-, (1R,2R)-rel-
Cyclohexane, 1,2-dimethyl-, trans-
rel-(1R,2R)-1,2-Dimethylcyclohexane
trans-1,2-Dimethylcyclohexane
1,2-trans-Dimethylcyclohexane
(±)-trans-1,2-Dimethylcyclohexane
NSC 74158
Identifiers:
SMILES:
C[C@H]1CCCC[C@@H]1C
InChI:
InChI=1/C8H16/c1-7-5-3-4-6-8(7)2/h7-8H,3-6H2,1-2H3/t7-,8-/s2
Key Properties
Boiling Point
123.5 °C
CAS Common Chemistry
Melting Point
-90 °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 | 112.22 g/mol | CAS Common Chemistry |
| 112.216 g/mol | RDKit | |
| 112.12520051199999 g/mol | RDKit | |
| Density | 0.77 g/cm³ | CAS Common Chemistry |
| 0.77204 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 123.5 °C | CAS Common Chemistry |
| Canonical SMILES | CC1CCCCC1C | CAS Common Chemistry |
| InChI | InChI=1/C8H16/c1-7-5-3-4-6-8(7)2/h7-8H,3-6H2,1-2H3/t7-,8-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=KVZJLSYJROEPSQ-YZYOREDDNA-N | CAS Common Chemistry |
| Melting Point | -90 °C | CAS Common Chemistry |
| Name | trans-1,2-Dimethylcyclohexane | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 2.832600000000001 | RDKit |
| Molar Refractivity | 36.79599999999999 | RDKit |
