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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 Weight:
96.17300000000002 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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| cas-canonical-smile | C1=C(C)CCCC1 None | Legacy Database |
| molecular_mass | 96.17 g/mol | Legacy Database |
| density | 0.81 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methylcyclohexene None | Legacy Database |
| cas-boiling-point | 110.3 °C None | Legacy Database |
| cas-density | 0.8063 g/cm3 @ Temp: 18 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=CTMHWPIWNRWQEG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -120.4 °C None | Legacy Database |
| cas-name | 1-Methylcyclohexene None | Legacy Database |
| wikipedia-name | Methylcyclohexene None | Legacy Database |
| LogP | 2.5067000000000004 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 96.17300000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 96.093900384 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.22499999999999 | RDKit |
