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1,1-Cyclopropanedicarboxylic acid
CAS: 598-10-7 | C5H6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
598-10-7
Molecular Formula:
C5H6O4
Molecular Weight:
130.099 g/mol
Names and Synonyms:
1,1-Cyclopropanedicarboxylic acid
Ethylenemalonic acid
1-Carboxycyclopropanecarboxylic acid
NSC 626865
Cyclopropan-1,1-dicarboxylic acid
1,1-Cyclopropanedicarboxylic Acid
Identifiers:
SMILES:
O=C(O)C1(C(=O)O)CC1
InChI:
InChI=1S/C5H6O4/c6-3(7)5(1-2-5)4(8)9/h1-2H2,(H,6,7)(H,8,9)
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 | 130.099 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 130.026608672 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 74.6 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.06420000000000003 | RDKit |
| molecular_mass | 130.10 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1(C(=O)O)CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H6O4/c6-3(7)5(1-2-5)4(8)9/h1-2H2,(H,6,7)(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=FDKLLWKMYAMLIF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 136-138 °C @ Solvent: Ethyl acetate, Ligroine None | Legacy Database |
| cas-name | 1,1-Cyclopropanedicarboxylic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.938599999999994 | RDKit |
