Back to Search
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
Names and Synonyms:
Methylcyclohexane
Cyclohexane, methyl-
Methylcyclohexane
Cyclohexylmethane
Hexahydrotoluene
Toluene hexahydride
1-Methylcyclohexane
MCHX
NSC 9391
Swaclean MCH
Identifiers:
SMILES:
CC1CCCCC1
InChI:
InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3
Key Properties
Boiling Point
100.9 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-126.6 °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 | 98.19 g/mol | CAS Common Chemistry |
| 98.18900000000001 g/mol | RDKit | |
| 98.109550448 g/mol | RDKit | |
| Density | 0.77 g/cm³ | CAS Common Chemistry |
| 0.7694 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methylcyclohexane | CAS Common Chemistry |
| Boiling Point | 100.9 °C @ Press: 760 Torr | 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 |
| Molar Refractivity | 32.24899999999998 | RDKit |
