Back to Search
Molecule
(±)-Trans-1,2-Cyclobutanedicarboxylic Acid
CAS: 1124-13-6 · C6H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1124-13-6
- Molecular Formula
- C6H8O4
- Molecular Mass
- 144.13 g/mol
Identifiers
CAS Registry Number
1124-13-6
SMILES
O=C(O)[C@H]1CC[C@@H]1C(=O)O
InChI Key
SUSAGCZZQKACKE-SEFKMRKONA-N
InChI
InChI=1/C6H8O4/c7-5(8)3-1-2-4(3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4-/s2
Names and Synonyms
- (±)-Trans-1,2-Cyclobutanedicarboxylic Acid Synonym
- 1,2-Cyclobutanedicarboxylic acid, (1R,2R)-rel- Synonym
- 1,2-Cyclobutanedicarboxylic acid, trans- Synonym
- rel-(1R,2R)-1,2-Cyclobutanedicarboxylic acid Synonym
- trans-1,2-Cyclobutanedicarboxylic acid Synonym
- (±)-trans-1,2-Cyclobutanedicarboxylic acid Synonym
- NSC 527264 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.13 g/mol | CAS Common Chemistry |
| 144.126 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CCC1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1/C6H8O4/c7-5(8)3-1-2-4(3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=SUSAGCZZQKACKE-SEFKMRKONA-N | CAS Common Chemistry |
| Melting Point | 130-131 °C | CAS Common Chemistry |
| Name | (±)-trans-1,2-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 | 0.1817999999999999 | RDKit |
| 0.1818 | RDKit | |
| Molar Refractivity | 31.48559999999999 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 |
| Boiling Point | 140 °C @ 2 Torr | CAS Common Chemistry |
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
Convert
Quick conversion
MW = 144.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8O4.
