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1,1-Cyclobutanedicarboxylic Acid
CAS: 5445-51-2 | C6H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5445-51-2
Molecular Formula:
C6H8O4
Molecular Weight:
144.12599999999998 g/mol
Names and Synonyms:
1,1-Cyclobutanedicarboxylic Acid
NSC 22073
1-Carboxycyclobutanecarboxylic acid
1,1-Dicarboxycyclobutane
1,1-Cyclobutanedicarboxylic acid
Identifiers:
SMILES:
O=C(O)C1(C(=O)O)CCC1
InChI:
InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)
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 | 144.12599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.042258736 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 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 | 0.3258999999999998 | RDKit |
| molecular_mass | 144.13 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1(C(=O)O)CCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=CCQPAEQGAVNNIA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 1457.0-1458.5 °C (decomp) None | Legacy Database |
| cas-name | 1,1-Cyclobutanedicarboxylic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.55559999999999 | RDKit |
