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Γ-Aminobutyric Acid
CAS: 56-12-2 | C4H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56-12-2
Molecular Formula:
C4H9NO2
Molecular Weight:
103.12099999999998 g/mol
Names and Synonyms:
Γ-Aminobutyric Acid
Butanoic acid, 4-amino-
Butyric acid, 4-amino-
4-Aminobutanoic acid
γ-Aminobutyric acid
GABA
Gamma-aminobutyric acid
4-Aminobutyric acid
Piperidinic acid
Piperidic acid
Gammalon
Gamarex
Gammalone
Gammasol
Mielogen
Mielomade
Gaballon
Gammar
γ-Aminobutanoic acid
Aminalon
ω-Aminobutyric acid
3-Carboxypropylamine
NSC 27418
NSC 32044
NSC 45460
NSC 51295
Pharmagaba
Pharmagaba 20
Pharmagaba 20D
Pharma-GABA 20S
Oryza GABA Extract HC 90
Pharma GABA 30L
Lacto Gaban
1: PN: TWI669392 SEQID: 1 claimed sequence
Identifiers:
SMILES:
NCCCC(=O)O
InChI:
InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(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 |
| wikipedia_url | https://en.wikipedia.org/wiki/%CE%93-Aminobutyric_acid None | Legacy Database |
| cas-canonical-smile | O=C(O)CCCN None | Legacy Database |
| cas-inchi | InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=BTCSSZJGUNDROE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 203 °C (decomp) None | Legacy Database |
| cas-name | γ-Aminobutyric acid None | Legacy Database |
| wikipedia-name | γ-Aminobutyric acid None | Legacy Database |
| LogP | -0.19009999999999977 | RDKit |
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 | 3 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 | 25.924199999999995 | RDKit |
