Back to Search
Β-Aminobutyric Acid
CAS: 541-48-0 | C4H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
541-48-0
Molecular Formula:
C4H9NO2
Molecular Mass:
103.12 g/mol
Names and Synonyms:
Β-Aminobutyric Acid
Butanoic acid, 3-amino-
Butyric acid, 3-amino-
Butyric acid, β-amino-
3-Aminobutanoic acid
β-Aminobutyric acid
β-Amino-n-butyric acid
3-Aminobutyric acid
β-Aminobutanoic acid
β-Methyl-β-alanine
Carbocreatine
3-Methyl-β-alanine
DL-3-Aminobutyric acid
DL-β-Aminobutyric acid
(±)-3-Aminobutanoic acid
(±)-β-Aminobutyric acid
DL-3-Aminobutanoic acid
(±)-3-Amino-n-butyric acid
(RS)-3-Aminobutanoic acid
(±)-3-Aminobutyric acid
NSC 77380
BABA
3-Azaniumylbutanoate
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)
Key Properties
Melting Point
193 °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/%CE%92-Aminobutyric_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=OQEBBZSWEGYTPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 193 °C | CAS Common Chemistry |
| Name | β-Aminobutyric 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 | -0.19170000000000004 | RDKit |
| Molar Refractivity | 25.902199999999997 | RDKit |
