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Molecule
Cyclohexanecarboxaldehyde
CAS: 2043-61-0 · C7H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2043-61-0
- Molecular Formula
- C7H12O
- Molecular Mass
- 112.17 g/mol
Identifiers
CAS Registry Number
2043-61-0
SMILES
O=CC1CCCCC1
InChI Key
KVFDZFBHBWTVID-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O/c8-6-7-4-2-1-3-5-7/h6-7H,1-5H2
Names and Synonyms
- Cyclohexanecarboxaldehyde Synonym
- Cyclohexanecarboxaldehyde Synonym
- Cyclohexanealdehyde Synonym
- Cyclohexylformaldehyde Synonym
- Cyclohexanal Synonym
- Formylcyclohexane Synonym
- Cyclohexanaldehyde Synonym
- Cyclohexylcarboxaldehyde Synonym
- 1-Formylcyclohexane Synonym
- Cyclohexanecarbaldehyde Synonym
- 1-Cyclohexanecarboxaldehyde Synonym
- Hexahydrobenzaldehyde Synonym
- Cyclohexylcarbaldehyde Synonym
- Cyclohexane-1-aldehyde Synonym
- NSC 68509 Synonym
- Cyclohexancarboxaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.17 g/mol | CAS Common Chemistry |
| 112.17200000000001 g/mol | RDKit | |
| 112.172 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9235 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 159.3 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O/c8-6-7-4-2-1-3-5-7/h6-7H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KVFDZFBHBWTVID-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104-107 °C @ Solvent: Ethyl acetate, Hexane | CAS Common Chemistry |
| Name | Cyclohexanecarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | 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...
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| 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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MW = 112.17 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O.
