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Cyclopropanecarboxylic Acid
CAS: 1759-53-1 | C4H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1759-53-1
Molecular Formula:
C4H6O2
Molecular Weight:
86.09000000000002 g/mol
Names and Synonyms:
Cyclopropanecarboxylic Acid
Synonym
Cyclopropanecarboxylic acid
Synonym
Cyclopropionic acid
Synonym
Cyclopropylcarboxylic acid
Synonym
Carboxycyclopropane
Synonym
NSC 1112
Synonym
Identifiers:
SMILES:
O=C(O)C1CC1
InChI:
InChI=1S/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)
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 | 86.09000000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 86.036779432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 37.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.48100000000000004 | RDKit |
| molecular_mass | 86.09 g/mol | Legacy Database |
| density | 0.92 g/cm³ | Legacy Database |
| cas-boiling-point | 183 °C None | Legacy Database |
| cas-canonical-smile | O=C(O)C1CC1 None | Legacy Database |
| cas-density | 0.9154 g/cm3 @ Temp: 0 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=YMGUBTXCNDTFJI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 18.5 °C None | Legacy Database |
| cas-name | Cyclopropanecarboxylic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.359799999999993 | RDKit |