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Molecule
4-Aminocyclohexanecarboxylic Acid
CAS: 1776-53-0 · C7H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1776-53-0
- Molecular Formula
- C7H13NO2
- Molecular Mass
- 143.19 g/mol
Identifiers
CAS Registry Number
1776-53-0
SMILES
NC1CCC(C(=O)O)CC1
InChI Key
DRNGLYHKYPNTEA-UHFFFAOYSA-N
InChI
InChI=1S/C7H13NO2/c8-6-3-1-5(2-4-6)7(9)10/h5-6H,1-4,8H2,(H,9,10)
Names and Synonyms
- 4-Aminocyclohexanecarboxylic Acid Synonym
- Cyclohexanecarboxylic acid, 4-amino- Synonym
- 4-Aminocyclohexanecarboxylic acid Synonym
- 4-Aminocyclohexylcarboxylic acid Synonym
- 4-Amino-1-cyclohexanecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.19 g/mol | CAS Common Chemistry |
| 143.18599999999995 g/mol | RDKit | |
| 143.186 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CCC(N)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO2/c8-6-3-1-5(2-4-6)7(9)10/h5-6H,1-4,8H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=DRNGLYHKYPNTEA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 260 °C | CAS Common Chemistry |
| Name | 4-Aminocyclohexanecarboxylic 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 | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 0.5884999999999998 | RDKit |
| 0.5885 | RDKit | |
| Molar Refractivity | 37.5692 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 143.094628656 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 = 143.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13NO2.
