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1-Aminocyclopropane-1-Carboxylic Acid
CAS: 22059-21-8 | C4H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22059-21-8
Molecular Formula:
C4H7NO2
Molecular Weight:
101.105 g/mol
Names and Synonyms:
1-Aminocyclopropane-1-Carboxylic Acid
NSC 98430
ACPC
1-Amino-1-carboxycyclopropane
ACC
1-Aminocyclopropane-1-carboxylic acid
α-Aminocyclopropanecarboxylic acid
1-Aminocyclopropane-1-carboxylate
1-Aminocyclopropanecarboxylic acid
Cyclopropanecarboxylic acid, 1-amino-
Identifiers:
SMILES:
NC1(C(=O)O)CC1
InChI:
InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 101.10 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1-Aminocyclopropane-1-carboxylic_acid None | Legacy Database |
| cas-canonical-smile | O=C(O)C1(N)CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=PAJPWUMXBYXFCZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 198-201 °C None | Legacy Database |
| cas-name | 1-Aminocyclopropane-1-carboxylic acid None | Legacy Database |
| wikipedia-name | 1-Aminocyclopropane-1-carboxylic acid None | Legacy Database |
| LogP | -0.4377000000000004 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 101.105 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 101.047678464 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.788199999999996 | RDKit |
