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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 Mass:
103.12 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)
Key Properties
Melting Point
335 °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 | 103.12 g/mol | CAS Common Chemistry |
| 103.12099999999998 g/mol | RDKit | |
| 103.063328528 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Aminoisobutyric_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=FUOOLUPWFVMBKG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 335 °C | CAS Common Chemistry |
| Name | Aminoisobutyric acid | CAS Common Chemistry |
| 2-Aminoisobutyric acid | CAS Common Chemistry | |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | -0.19169999999999998 | RDKit |
| Molar Refractivity | 25.902199999999997 | RDKit |
