Back to Search
Molecule
(Trans-4-Aminocyclohexyl)Acetic Acid Ethyl Ester Hydrochloride
CAS: 76308-26-4 · C10H20ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 76308-26-4
- Molecular Formula
- C10H20ClNO2
- Molecular Mass
- 221.73 g/mol
Identifiers
CAS Registry Number
76308-26-4
SMILES
CCOC(=O)C[C@H]1CC[C@H](N)CC1.Cl
InChI Key
KBMWRCPPPDEVSJ-JUAUBFSONA-N
InChI
InChI=1/C10H19NO2.ClH/c1-2-13-10(12)7-8-3-5-9(11)6-4-8;/h8-9H,2-7,11H2,1H3;1H/t8-,9-;
Names and Synonyms
- (Trans-4-Aminocyclohexyl)Acetic Acid Ethyl Ester Hydrochloride Systematic Name
- Cyclohexaneacetic acid, 4-amino-, ethyl ester, hydrochloride (1:1), trans- Synonym
- Cyclohexaneacetic acid, 4-amino-, ethyl ester, hydrochloride, trans- Synonym
- (trans-4-Aminocyclohexyl)acetic acid ethyl ester hydrochloride Synonym
- trans-2-(4-Aminocyclohexyl)acetic acid ethyl ester hydrochloride Synonym
- Ethyl 2-(trans-4-aminocyclohexyl)acetate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.73 g/mol | CAS Common Chemistry |
| 221.72799999999998 g/mol | RDKit | |
| 221.728 g/mol | RDKit | |
| 221.725 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OCC)CC1CCC(N)CC1 | CAS Common Chemistry |
| InChI | InChI=1/C10H19NO2.ClH/c1-2-13-10(12)7-8-3-5-9(11)6-4-8;/h8-9H,2-7,11H2,1H3;1H/t8-,9-; | CAS Common Chemistry |
| InChI Key | InChIKey=KBMWRCPPPDEVSJ-JUAUBFSONA-N | CAS Common Chemistry |
| Name | (trans-4-Aminocyclohexyl)acetic acid ethyl ester hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 1.8789000000000002 | RDKit |
| 1.8789 | RDKit | |
| Molar Refractivity | 58.43140000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 221.11825656 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 = 221.73 g/mol. Edit any field — others recompute live.
