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Molecule
Rel-(1R,2S)-4-Cyclohexene-1,2-Dicarboxylic Acid
CAS: 2305-26-2 · C8H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2305-26-2
- Molecular Formula
- C8H10O4
- Molecular Mass
- 170.16 g/mol
Identifiers
CAS Registry Number
2305-26-2
SMILES
O=C(O)[C@H]1CC=CC[C@H]1C(=O)O
InChI Key
ILUAAIDVFMVTAU-OLQVQODUNA-N
InChI
InChI=1/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12)/t5-,6+
Names and Synonyms
- Rel-(1R,2S)-4-Cyclohexene-1,2-Dicarboxylic Acid Systematic Name
- 4-Cyclohexene-1,2-dicarboxylic acid, (1R,2S)-rel- Synonym
- 4-Cyclohexene-1,2-dicarboxylic acid, cis- Synonym
- rel-(1R,2S)-4-Cyclohexene-1,2-dicarboxylic acid Synonym
- cis-4-Cyclohexene-1,2-dicarboxylic acid Synonym
- 1-Cyclohexene-4,5-cis-dicarboxylic acid Synonym
- cis-Δ4-Tetrahydrophthalic acid Synonym
- cis-Δ4-Cyclohexene-1,2-dicarboxylic acid Synonym
- cis-Cyclohexene-4,5-dicarboxylic acid Synonym
- cis-1,2,3,6-Tetrahydrophthalic acid Synonym
- cis-1,2-Cyclohex-4-enedicarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.16 g/mol | CAS Common Chemistry |
| 170.164 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CC=CCC1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12)/t5-,6+ | CAS Common Chemistry |
| InChI Key | InChIKey=ILUAAIDVFMVTAU-OLQVQODUNA-N | CAS Common Chemistry |
| Melting Point | 166 °C | CAS Common Chemistry |
| Name | rel-(1R,2S)-4-Cyclohexene-1,2-dicarboxylic 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 | 0.738 | RDKit |
| Molar Refractivity | 40.625600000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 170.0579088 g/mol | RDKit |
| Boiling Point | 106-107 °C @ 0.1 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.
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MW = 170.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10O4.
