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Molecule
Methylcyclohexane
CAS: 108-87-2 · C7H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 108-87-2
- Molecular Formula
- C7H14
- Molecular Mass
- 98.19 g/mol
Identifiers
CAS Registry Number
108-87-2
SMILES
CC1CCCCC1
InChI Key
UAEPNZWRGJTJPN-UHFFFAOYSA-N
InChI
InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3
Names and Synonyms
- Methylcyclohexane Synonym
- Cyclohexane, methyl- Synonym
- Methylcyclohexane Synonym
- Cyclohexylmethane Synonym
- Hexahydrotoluene Synonym
- Toluene hexahydride Synonym
- 1-Methylcyclohexane Synonym
- MCHX Synonym
- NSC 9391 Synonym
- Swaclean MCH Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.19 g/mol | CAS Common Chemistry |
| 98.18900000000001 g/mol | RDKit | |
| 98.189 g/mol | RDKit | |
| Density | 0.77 g/cm³ | CAS Common Chemistry |
| 0.7694 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methylcyclohexane | CAS Common Chemistry |
| Canonical SMILES | CC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UAEPNZWRGJTJPN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -126.6 °C | CAS Common Chemistry |
| Name | Methylcyclohexane | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 2.5866000000000007 | RDKit |
| 2.5866 | RDKit | |
| 2.73 | chempirical lib | |
| Molar Refractivity | 32.24899999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 98.109550448 g/mol | RDKit |
| Boiling Point | 100.9 °C @ 760 Torr | CAS Common Chemistry |
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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Quick conversion
MW = 98.19 g/mol; density = 0.770 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14.
