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Molecule
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
Identifiers
CAS Registry Number
541-48-0
SMILES
CC(N)CC(=O)O
InChI Key
OQEBBZSWEGYTPG-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)
Names and Synonyms
- Β-Aminobutyric Acid Common Name
- Butanoic acid, 3-amino- Synonym
- Butyric acid, 3-amino- Synonym
- Butyric acid, β-amino- Synonym
- 3-Aminobutanoic acid Synonym
- β-Aminobutyric acid Synonym
- β-Amino-n-butyric acid Synonym
- 3-Aminobutyric acid Synonym
- β-Aminobutanoic acid Synonym
- β-Methyl-β-alanine Synonym
- Carbocreatine Synonym
- 3-Methyl-β-alanine Synonym
- DL-3-Aminobutyric acid Synonym
- DL-β-Aminobutyric acid Synonym
- (±)-3-Aminobutanoic acid Synonym
- (±)-β-Aminobutyric acid Synonym
- DL-3-Aminobutanoic acid Synonym
- (±)-3-Amino-n-butyric acid Synonym
- (RS)-3-Aminobutanoic acid Synonym
- (±)-3-Aminobutyric acid Synonym
- NSC 77380 Synonym
- BABA Synonym
- 3-Azaniumylbutanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 103.12 g/mol | CAS Common Chemistry |
| 103.12099999999998 g/mol | RDKit | |
| 103.121 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 |
| 63.32 Ų | RDKit | |
| LogP | -0.19170000000000004 | RDKit |
| -0.1917 | RDKit | |
| Molar Refractivity | 25.902199999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 103.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 103.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H9NO2.
