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4-(Aminomethyl)Cyclohexanecarboxylic Acid
CAS: 701-54-2 | C8H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
701-54-2
Molecular Formula:
C8H15NO2
Molecular Mass:
157.21 g/mol
Names and Synonyms:
4-(Aminomethyl)Cyclohexanecarboxylic Acid
Cyclohexanecarboxylic acid, 4-(aminomethyl)-
4-(Aminomethyl)cyclohexanecarboxylic acid
AMCA
4-(Aminomethyl)-1-cyclohexanecarboxylic acid
1-(Aminomethyl)cyclohexane-4-carboxylic acid
p-(Aminomethyl)cyclohexanecarboxylic acid
Identifiers:
SMILES:
NCC1CCC(C(=O)O)CC1
InChI:
InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)
Key Properties
Melting Point
237-240 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.21 g/mol | CAS Common Chemistry |
| 157.21299999999997 g/mol | RDKit | |
| 157.11027872 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CCC(CN)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=GYDJEQRTZSCIOI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 237-240 °C | CAS Common Chemistry |
| Name | 4-(Aminomethyl)cyclohexanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | 0.8361000000000001 | RDKit |
| Molar Refractivity | 42.13820000000001 | RDKit |
