Back to Search
Molecule
Cyclohexanecarboxylic Acid, 4-Hydroxy-, Ethyl Ester, Trans-
CAS: 3618-04-0 · C9H16O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3618-04-0
- Molecular Formula
- C9H16O3
- Molecular Mass
- 172.22 g/mol
Identifiers
CAS Registry Number
3618-04-0
SMILES
CCOC(=O)[C@H]1CC[C@H](O)CC1
InChI Key
BZKQJSLASWRDNE-ZKCHVHJHNA-N
InChI
InChI=1/C9H16O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h7-8,10H,2-6H2,1H3/t7-,8-
Names and Synonyms
- Cyclohexanecarboxylic Acid, 4-Hydroxy-, Ethyl Ester, Trans- Systematic Name
- Cyclohexanecarboxylic acid, 4-hydroxy-, ethyl ester, trans- Synonym
- trans-Ethyl 4-hydroxycyclohexanecarboxylate Synonym
- trans-4-Hydroxycyclohexane-1-carboxylic acid ethyl ester Synonym
- Ethyl trans-4-hydroxycyclohexanecarboxylate Synonym
- trans-4-Hydroxycyclohexanecarboxylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.22 g/mol | CAS Common Chemistry |
| 172.22399999999996 g/mol | RDKit | |
| 172.224 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1CCC(O)CC1 | CAS Common Chemistry |
| InChI | InChI=1/C9H16O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h7-8,10H,2-6H2,1H3/t7-,8- | CAS Common Chemistry |
| InChI Key | InChIKey=BZKQJSLASWRDNE-ZKCHVHJHNA-N | CAS Common Chemistry |
| Name | Cyclohexanecarboxylic acid, 4-hydroxy-, ethyl ester, trans- | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.1006 | RDKit |
| Molar Refractivity | 44.59780000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 172.109944372 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
Convert
Quick conversion
MW = 172.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H16O3.
