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2-Aminoisobutyric Acid
CAS: 62-57-7 | C4H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
62-57-7
Molecular Formula:
C4H9NO2
Molecular Weight:
103.12099999999998 g/mol
Names and Synonyms:
2-Aminoisobutyric Acid
Alanine, 2-methyl-
2-Methylalanine
AIB
α-Aminoisobutyric acid
α-Methylalanine
Aminoisobutyric acid
2-Amino-2-methylpropanoic acid
2-Aminoisobutyric acid
α,α-Dimethylglycine
α-Aminoisobutanoic acid
2-Amino-2-methylpropionic acid
2,2-Dimethylglycine
NSC 16590
21: PN: WO2005055994 PAGE: 50 claimed sequence
Identifiers:
SMILES:
CC(C)(N)C(=O)O
InChI:
InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(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 | 103.12 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2-Aminoisobutyric_acid None | Legacy Database |
| cas-canonical-smile | O=C(O)C(N)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=FUOOLUPWFVMBKG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 335 °C None | Legacy Database |
| cas-name | Aminoisobutyric acid None | Legacy Database |
| wikipedia-name | 2-Aminoisobutyric acid None | Legacy Database |
| LogP | -0.19169999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 103.12099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 103.063328528 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 | 25.902199999999997 | RDKit |
