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Molecule
(±)-Trans-1,2-Cyclohexanedicarboxylic Acid
CAS: 2305-32-0 · C8H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2305-32-0
- Molecular Formula
- C8H12O4
- Molecular Mass
- 172.18 g/mol
Identifiers
CAS Registry Number
2305-32-0
SMILES
O=C(O)[C@H]1CCCC[C@@H]1C(=O)O
InChI Key
QSAWQNUELGIYBC-IOMOGOHMNA-N
InChI
InChI=1/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-/s2
Names and Synonyms
- (±)-Trans-1,2-Cyclohexanedicarboxylic Acid Systematic Name
- 1,2-Cyclohexanedicarboxylic acid, (1R,2R)-rel- Synonym
- 1,2-Cyclohexanedicarboxylic acid, trans- Synonym
- rel-(1R,2R)-1,2-Cyclohexanedicarboxylic acid Synonym
- trans-1,2-Cyclohexanedicarboxylic acid Synonym
- (±)-trans-1,2-Cyclohexanedicarboxylic acid Synonym
- NSC 31593 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.18 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1CCCCC1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=QSAWQNUELGIYBC-IOMOGOHMNA-N | CAS Common Chemistry |
| Melting Point | 222 °C | CAS Common Chemistry |
| Name | (±)-trans-1,2-Cyclohexanedicarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 0.962 | RDKit |
| Molar Refractivity | 40.71960000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 172.073558864 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 = 172.18 g/mol. Edit any field — others recompute live.
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