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3-Aminoisobutyric Acid
CAS: 144-90-1 | C4H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
144-90-1
Molecular Formula:
C4H9NO2
Molecular Weight:
103.12099999999998 g/mol
Names and Synonyms:
3-Aminoisobutyric Acid
(±)-3-Amino-2-methylpropionic acid
DL-3-Aminoisobutyric acid
DL-3-amino-2-methylpropanoic acid
DL-3-Amino-2-methylpropionic acid
DL-β-Aminoisobutyric acid
(±)-3-Aminoisobutyric acid
(±)-β-Aminoisobutyric acid
(±)-3-Amino-2-methylpropanoic acid
DL-2-Methyl-β-alanine
3-Amino-2-methylpropionic acid
2-Methyl-β-alanine
3-Aminoisobutyric acid
2-Methyl-3-aminopropionic acid
α-Methyl-β-alanine
β-Aminoisobutyric acid
3-Amino-2-methylpropanoic acid
Propanoic acid, 3-amino-2-methyl-
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)
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
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 | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.3342000000000001 | RDKit |
| cas-name | β-Aminoisobutyric acid None | Legacy Database |
| molecular_mass | 103.12 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/3-Aminoisobutyric_acid None | Legacy Database |
| cas-canonical-smile | O=C(O)C(C)CN None | Legacy Database |
| cas-inchi | InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=QCHPKSFMDHPSNR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 181-182 °C None | Legacy Database |
| wikipedia-name | 3-Aminoisobutyric acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.854199999999995 | RDKit |
