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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 Weight:
112.17200000000001 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
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 |
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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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 112.17200000000001 g/mol | RDKit |
| Exact | Exact Molecular Weight | 112.088815004 g/mol | RDKit |
| Heavy | Heavy Atom Count | 8 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 17.07 Ų | RDKit |
| Physical Properties | LogP | 1.7656 | RDKit |
| molecular_mass | 112.17 g/mol | Legacy Database | |
| density | 0.92 g/cm³ | Legacy Database | |
| cas-boiling-point | 159.3 °C | Legacy Database | |
| cas-canonical-smile | O=CC1CCCCC1 | Legacy Database | |
| cas-density | 0.9235 g/cm3 @ Temp: 25 °C | Legacy Database | |
| cas-inchi | InChI=1S/C7H12O/c8-6-7-4-2-1-3-5-7/h6-7H,1-5H2 | Legacy Database | |
| cas-inchi-key | InChIKey=KVFDZFBHBWTVID-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 104-107 °C @ Solvent: Ethyl acetate, Hexane | Legacy Database | |
| cas-name | Cyclohexanecarboxaldehyde | Legacy Database | |
| Molar | Molar Refractivity | 32.63899999999998 | RDKit |
