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Β-Aminoisobutyric Acid
CAS: 10569-72-9 | C4H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10569-72-9
Molecular Formula:
C4H9NO2
Molecular Mass:
103.12 g/mol
Names and Synonyms:
Β-Aminoisobutyric Acid
DL-3-amino-2-methylpropanoic acid
DL-3-Aminoisobutyric acid
(±)-3-Amino-2-methylpropionic acid
Propanoic acid, 3-amino-2-methyl-
3-Amino-2-methylpropanoic acid
β-Aminoisobutyric acid
α-Methyl-β-alanine
2-Methyl-3-aminopropionic acid
3-Aminoisobutyric acid
2-Methyl-β-alanine
3-Amino-2-methylpropionic acid
DL-2-Methyl-β-alanine
(±)-3-Amino-2-methylpropanoic acid
(±)-β-Aminoisobutyric acid
(±)-3-Aminoisobutyric acid
DL-β-Aminoisobutyric acid
DL-3-Amino-2-methylpropionic acid
Identifiers:
SMILES:
CC(CN)C(=O)O
InChI:
InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
Key Properties
Melting Point
181-182 °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 | |
| Canonical SMILES | O=C(O)C(C)CN | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=QCHPKSFMDHPSNR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181-182 °C | CAS Common Chemistry |
| Name | β-Aminoisobutyric acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | -0.3342000000000001 | RDKit |
| Molar Refractivity | 25.854199999999995 | RDKit |
