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Molecule
Α-Aminobutyric Acid
CAS: 80-60-4 · C4H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80-60-4
- Molecular Formula
- C4H9NO2
- Molecular Mass
- 103.12 g/mol
Identifiers
CAS Registry Number
80-60-4
SMILES
CCC(N)C(=O)O
InChI Key
QWCKQJZIFLGMSD-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
Names and Synonyms
- Α-Aminobutyric Acid Common Name
- Butanoic acid, 2-amino- Synonym
- Butyric acid, 2-amino-, DL- Synonym
- Butanoic acid, 2-amino-, (±)- Synonym
- Butyric acid, α-amino- Synonym
- Butyric acid, 2-amino-, dl- Synonym
- 2-Aminobutanoic acid Synonym
- DL-α-Aminobutyric acid Synonym
- dl-α-Amino-n-butyric acid Synonym
- DL-2-Aminobutyric acid Synonym
- DL-2-Amino-n-butyric acid Synonym
- DL-2-Aminobutanoic acid Synonym
- DL-α-Aminobutanoic acid Synonym
- (±)-α-Aminobutyric acid Synonym
- DL-α-Amino-n-butyric acid Synonym
- DL-Butyrine Synonym
- DL-Ethylglycine Synonym
- AABA Synonym
- α-Aminobutyric acid Synonym
- Butyrine Synonym
- α-Amino-n-butyric acid Synonym
- 2-Aminobutyric acid Synonym
- 2-Amino-n-butyric acid Synonym
- Homoalanine Synonym
- (±)-2-Aminobutyric acid Synonym
- NSC 3251 Synonym
- (±)-2-Aminobutanoic acid Synonym
- 17: PN: US20130338076 SEQID: 185 claimed sequence Synonym
- α-Aminobutanoic acid Synonym
- 2-Amino-butyric acid Synonym
- 2-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 | |
| Canonical SMILES | O=C(O)C(N)CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=QWCKQJZIFLGMSD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 305 °C (decomp) | CAS Common Chemistry |
| Name | α-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 | -0.19169999999999998 | 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
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.
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.
