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Molecule
3-Methylcyclohexene
CAS: 591-48-0 · C7H12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 591-48-0
- Molecular Formula
- C7H12
- Molecular Mass
- 96.17 g/mol
Identifiers
CAS Registry Number
591-48-0
SMILES
CC1C=CCCC1
InChI Key
UZPWKTCMUADILM-UHFFFAOYSA-N
InChI
InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h3,5,7H,2,4,6H2,1H3
Names and Synonyms
- 3-Methylcyclohexene Synonym
- Cyclohexene, 3-methyl- Synonym
- 3-Methylcyclohexene Synonym
- 3-Methyl-1-cyclohexene Synonym
- (±)-3-Methylcyclohexene Synonym
- 1-Methylcyclohex-2-ene Synonym
- NSC 72091 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 96.17 g/mol | CAS Common Chemistry |
| 96.17300000000002 g/mol | RDKit | |
| 96.173 g/mol | RDKit | |
| Density | 0.80 g/cm³ | CAS Common Chemistry |
| 0.8009 g/cm3 @ 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 |
| 2.3626 | RDKit | |
| 2.37 | chempirical lib | |
| Molar Refractivity | 32.15499999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 96.093900384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 96.17 g/mol; density = 0.800 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12.
