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Α-Aminocyclobutaneacetic Acid
CAS: 28024-69-3 | C6H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28024-69-3
Molecular Formula:
C6H11NO2
Molecular Mass:
129.16 g/mol
Names and Synonyms:
Α-Aminocyclobutaneacetic Acid
Cyclobutaneacetic acid, α-amino-
Cyclobutaneacetic acid, α-amino-, (±)-
α-Aminocyclobutaneacetic acid
DL-α-Cyclobutylglycine
DL-Cyclobutaneglycine
α-Cyclobutylglycine
2-Amino-2-cyclobutylacetic acid
Identifiers:
SMILES:
NC(C(=O)O)C1CCC1
InChI:
InChI=1S/C6H11NO2/c7-5(6(8)9)4-2-1-3-4/h4-5H,1-3,7H2,(H,8,9)
Key Properties
Melting Point
240 °C (decomp)
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 | 129.16 g/mol | CAS Common Chemistry |
| 129.159 g/mol | RDKit | |
| 129.078978592 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)C1CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO2/c7-5(6(8)9)4-2-1-3-4/h4-5H,1-3,7H2,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=FZENWFNLDOYYFB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 240 °C (decomp) | CAS Common Chemistry |
| Name | α-Aminocyclobutaneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 0.19839999999999947 | RDKit |
| Molar Refractivity | 32.95219999999999 | RDKit |
