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Molecule
4-Methylcyclohexanone
CAS: 589-92-4 · C7H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 589-92-4
- Molecular Formula
- C7H12O
- Molecular Mass
- 112.17 g/mol
Identifiers
CAS Registry Number
589-92-4
SMILES
CC1CCC(=O)CC1
InChI Key
VGVHNLRUAMRIEW-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3
Names and Synonyms
- 4-Methylcyclohexanone Systematic Name
- Cyclohexanone, 4-methyl- Synonym
- 4-Methylcyclohexanone Synonym
- 4-Methyl-1-cyclohexanone Synonym
- NSC 3816 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.17 g/mol | CAS Common Chemistry |
| 112.172 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.9132 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 170 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1CCC(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VGVHNLRUAMRIEW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -40.6 °C | CAS Common Chemistry |
| Name | 4-Methylcyclohexanone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.7656 | RDKit |
| Molar Refractivity | 32.63899999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 112.088815004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 112.17 g/mol; density = 0.910 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O.
