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Molecule
1,1-Cyclobutanedicarboxylic Acid
CAS: 5445-51-2 · C6H8O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5445-51-2
- Molecular Formula
- C6H8O4
- Molecular Mass
- 144.13 g/mol
Identifiers
CAS Registry Number
5445-51-2
SMILES
O=C(O)C1(C(=O)O)CCC1
InChI Key
CCQPAEQGAVNNIA-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)
Names and Synonyms
- 1,1-Cyclobutanedicarboxylic Acid Systematic Name
- 1,1-Cyclobutanedicarboxylic acid Synonym
- 1,1-Dicarboxycyclobutane Synonym
- 1-Carboxycyclobutanecarboxylic acid Synonym
- NSC 22073 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.13 g/mol | CAS Common Chemistry |
| 144.12599999999998 g/mol | RDKit | |
| 144.126 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1(C(=O)O)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=CCQPAEQGAVNNIA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 1457.0-1458.5 °C (decomp) | CAS Common Chemistry |
| Name | 1,1-Cyclobutanedicarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 0.3258999999999998 | RDKit |
| 0.3259 | RDKit | |
| Molar Refractivity | 31.55559999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 144.042258736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 144.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8O4.
