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Methylcyclohexene
CAS: 591-49-1 | C7H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
591-49-1
Molecular Formula:
C7H12
Molecular Mass:
96.17 g/mol
Names and Synonyms:
Methylcyclohexene
Cyclohexene, 1-methyl-
1-Methylcyclohexene
α-Methylcyclohexene
2-Methylcyclohexene
NSC 66539
Identifiers:
SMILES:
CC1=CCCCC1
InChI:
InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3
Key Properties
Boiling Point
110.3 °C
CAS Common Chemistry
Melting Point
-120.4 °C
CAS Common Chemistry
Density
0.81 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 | 96.17 g/mol | CAS Common Chemistry |
| 96.17300000000002 g/mol | RDKit | |
| 96.093900384 g/mol | RDKit | |
| Density | 0.81 g/cm³ | CAS Common Chemistry |
| 0.8063 g/cm3 @ Temp: 18 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methylcyclohexene | CAS Common Chemistry |
| Boiling Point | 110.3 °C | CAS Common Chemistry |
| Canonical SMILES | C1=C(C)CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CTMHWPIWNRWQEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -120.4 °C | CAS Common Chemistry |
| Name | 1-Methylcyclohexene | CAS Common Chemistry |
| Methylcyclohexene | 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 | 2.5067000000000004 | RDKit |
| Molar Refractivity | 32.22499999999999 | RDKit |
