Back to Search
3-Methylcyclohexene
CAS: 591-48-0 | C7H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
591-48-0
Molecular Formula:
C7H12
Molecular Mass:
96.17 g/mol
Names and Synonyms:
3-Methylcyclohexene
Cyclohexene, 3-methyl-
3-Methylcyclohexene
3-Methyl-1-cyclohexene
(±)-3-Methylcyclohexene
1-Methylcyclohex-2-ene
NSC 72091
Identifiers:
SMILES:
CC1C=CCCC1
InChI:
InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h3,5,7H,2,4,6H2,1H3
Key Properties
Boiling Point
103 °C
CAS Common Chemistry
Melting Point
270 °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 |
| 96.17300000000002 g/mol | RDKit | |
| 96.093900384 g/mol | RDKit | |
| Density | 0.80 g/cm³ | CAS Common Chemistry |
| 0.8009 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 103 °C | CAS Common Chemistry |
| Canonical SMILES | C1=CC(C)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h3,5,7H,2,4,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UZPWKTCMUADILM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 270 °C | CAS Common Chemistry |
| Name | 3-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
