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Molecule
Trans-4-Hydroxycyclohexanecarboxylic Acid
CAS: 3685-26-5 · C7H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3685-26-5
- Molecular Formula
- C7H12O3
- Molecular Mass
- 144.17 g/mol
Identifiers
CAS Registry Number
3685-26-5
SMILES
O=C(O)[C@H]1CC[C@H](O)CC1
InChI Key
HCFRWBBJISAZNK-IZLXSQMJNA-N
InChI
InChI=1/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/t5-,6-
Names and Synonyms
- Trans-4-Hydroxycyclohexanecarboxylic Acid Common Name
- Cyclohexanecarboxylic acid, 4-hydroxy-, trans- Synonym
- trans-4-Hydroxycyclohexanecarboxylic acid Synonym
- trans-4-Hydroxycyclohexylcarboxylic acid Synonym
- (1r,2r)-4-Hydroxycyclohexan-1-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.17 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1CCC(O)CC1 | CAS Common Chemistry |
| InChI | InChI=1/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/t5-,6- | CAS Common Chemistry |
| InChI Key | InChIKey=HCFRWBBJISAZNK-IZLXSQMJNA-N | CAS Common Chemistry |
| Melting Point | 120 °C @ Solvent: Ethanol, Diethyl ether | CAS Common Chemistry |
| Name | trans-4-Hydroxycyclohexanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 0.6221 | RDKit |
| Molar Refractivity | 35.60059999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 144.078644244 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 |
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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 = 144.17 g/mol. Edit any field — others recompute live.
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