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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
Names and Synonyms:
Cyclohexanecarboxaldehyde
Cyclohexanecarboxaldehyde
Cyclohexanealdehyde
Cyclohexylformaldehyde
Cyclohexanal
Formylcyclohexane
Cyclohexanaldehyde
Cyclohexylcarboxaldehyde
1-Formylcyclohexane
Cyclohexanecarbaldehyde
1-Cyclohexanecarboxaldehyde
Hexahydrobenzaldehyde
Cyclohexylcarbaldehyde
Cyclohexane-1-aldehyde
NSC 68509
Cyclohexancarboxaldehyde
Identifiers:
SMILES:
O=CC1CCCCC1
InChI:
InChI=1S/C7H12O/c8-6-7-4-2-1-3-5-7/h6-7H,1-5H2
Key Properties
Boiling Point
159.3 °C
CAS Common Chemistry
Melting Point
104-107 °C @ Solvent: Ethyl acetate, Hexane
CAS Common Chemistry
Density
0.92 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 | 112.17 g/mol | CAS Common Chemistry |
| 112.17200000000001 g/mol | RDKit | |
| 112.088815004 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9235 g/cm3 @ Temp: 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 | RDKit |
Related Molecules
Other compounds with formula C7H12O
