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4-Methylcyclohexene
CAS: 591-47-9 | C7H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
591-47-9
Molecular Formula:
C7H12
Molecular Mass:
96.17 g/mol
Names and Synonyms:
4-Methylcyclohexene
Cyclohexene, 4-methyl-
4-Methylcyclohexene
4-Methyl-1-cyclohexene
NSC 9386
Identifiers:
SMILES:
CC1CC=CCC1
InChI:
InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h2-3,7H,4-6H2,1H3
Key Properties
Boiling Point
102.7 °C
CAS Common Chemistry
Melting Point
-115.5 °C
CAS Common Chemistry
Density
0.80 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 |
| 96.173 g/mol | RDKit | |
| 96.093900384 g/mol | RDKit | |
| Density | 0.80 g/cm³ | CAS Common Chemistry |
| 0.8001 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 102.7 °C | CAS Common Chemistry |
| Canonical SMILES | C1=CCC(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h2-3,7H,4-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FSWCCQWDVGZMRD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -115.5 °C | CAS Common Chemistry |
| Name | 4-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 | 2.3626000000000005 | RDKit |
| Molar Refractivity | 32.15499999999999 | RDKit |
Related Molecules
Other compounds with formula C7H12
