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Molecule
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
Identifiers
CAS Registry Number
701-54-2
SMILES
NCC1CCC(C(=O)O)CC1
InChI Key
GYDJEQRTZSCIOI-UHFFFAOYSA-N
InChI
InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)
Names and Synonyms
- 4-(Aminomethyl)Cyclohexanecarboxylic Acid Systematic Name
- Cyclohexanecarboxylic acid, 4-(aminomethyl)- Synonym
- 4-(Aminomethyl)cyclohexanecarboxylic acid Synonym
- AMCA Synonym
- 4-(Aminomethyl)-1-cyclohexanecarboxylic acid Synonym
- 1-(Aminomethyl)cyclohexane-4-carboxylic acid Synonym
- p-(Aminomethyl)cyclohexanecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.21 g/mol | CAS Common Chemistry |
| 157.21299999999997 g/mol | RDKit | |
| 157.213 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 |
| 63.32 Ų | RDKit | |
| LogP | 0.8361000000000001 | RDKit |
| 0.8361 | RDKit | |
| Molar Refractivity | 42.13820000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 157.11027872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| 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 = 157.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H15NO2.
