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Cyclopropanecarboxaldehyde
CAS: 1489-69-6 | C4H6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1489-69-6
Molecular Formula:
C4H6O
Molecular Weight:
70.09100000000001 g/mol
Names and Synonyms:
Cyclopropanecarboxaldehyde
Common Name
Cyclopropanecarbaldehyde
Synonym
2-Cyclopropanecarboxaldehyde
Synonym
1-(Formyl)cyclopropane
Synonym
Cyclopropylcarboxaldehyde
Synonym
Formylcyclopropane
Synonym
Cyclopropanecarboxaldehyde
Synonym
Identifiers:
SMILES:
O=CC1CC1
InChI:
InChI=1S/C4H6O/c5-3-4-1-2-4/h3-4H,1-2H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 70.09100000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 70.041864812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.5952999999999999 | RDKit |
| molecular_mass | 70.09 g/mol | Legacy Database |
| cas-boiling-point | 98-101 °C None | Legacy Database |
| cas-canonical-smile | O=CC1CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H6O/c5-3-4-1-2-4/h3-4H,1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=JMYVMOUINOAAPA-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Cyclopropanecarboxaldehyde None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 18.787999999999997 | RDKit |