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Molecule
1,3,5-Trimethylcyclohexane
CAS: 1839-63-0 · C9H18
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1839-63-0
- Molecular Formula
- C9H18
- Molecular Mass
- 126.24 g/mol
Identifiers
CAS Registry Number
1839-63-0
SMILES
CC1CC(C)CC(C)C1
InChI Key
ODNRTOSCFYDTKF-UHFFFAOYSA-N
InChI
InChI=1S/C9H18/c1-7-4-8(2)6-9(3)5-7/h7-9H,4-6H2,1-3H3
Names and Synonyms
- 1,3,5-Trimethylcyclohexane Systematic Name
- Cyclohexane, 1,3,5-trimethyl- Synonym
- 1,3,5-Trimethylcyclohexane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.24 g/mol | CAS Common Chemistry |
| 126.243 g/mol | RDKit | |
| Density | 0.77 g/cm³ | CAS Common Chemistry |
| 0.772 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 137.5 °C | CAS Common Chemistry |
| Canonical SMILES | CC1CC(C)CC(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H18/c1-7-4-8(2)6-9(3)5-7/h7-9H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ODNRTOSCFYDTKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3,5-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 | 3.0786000000000016 | RDKit |
| 3.0786 | RDKit | |
| Molar Refractivity | 41.343 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 126.140850576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 126.24 g/mol; density = 0.770 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H18.
