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Β-Aminobutyric Acid
CAS: 2835-82-7 | C4H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2835-82-7
Molecular Formula:
C4H9NO2
Molecular Weight:
103.12099999999998 g/mol
Names and Synonyms:
Β-Aminobutyric Acid
3-Azaniumylbutanoate
BABA
NSC 77380
(±)-3-Aminobutyric acid
(RS)-3-Aminobutanoic acid
(±)-3-Amino-n-butyric acid
DL-3-Aminobutanoic acid
(±)-β-Aminobutyric acid
(±)-3-Aminobutanoic acid
DL-β-Aminobutyric acid
DL-3-Aminobutyric acid
3-Methyl-β-alanine
Carbocreatine
β-Methyl-β-alanine
β-Aminobutanoic acid
3-Aminobutyric acid
β-Amino-n-butyric acid
β-Aminobutyric acid
3-Aminobutanoic acid
Butyric acid, β-amino-
Butyric acid, 3-amino-
Butanoic acid, 3-amino-
Identifiers:
SMILES:
CC(N)CC(=O)O
InChI:
InChI=1S/C4H9NO2/c1-3(5)2-4(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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 103.12 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)CC(N)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=OQEBBZSWEGYTPG-UHFFFAOYSA-N None | Legacy Database |
| LogP | -0.19170000000000004 | RDKit |
| cas-name | β-Aminobutyric acid None | Legacy Database |
| cas-melting-point | 193 °C None | Legacy Database |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.902199999999997 | RDKit |
