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Molecule
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 Mass
- 103.12 g/mol
Identifiers
CAS Registry Number
56-12-2
SMILES
NCCCC(=O)O
InChI Key
BTCSSZJGUNDROE-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
Names and Synonyms
- Γ-Aminobutyric Acid Synonym
- Butanoic acid, 4-amino- Synonym
- Butyric acid, 4-amino- Synonym
- 4-Aminobutanoic acid Synonym
- γ-Aminobutyric acid Synonym
- GABA Synonym
- Gamma-aminobutyric acid Synonym
- 4-Aminobutyric acid Synonym
- Piperidinic acid Synonym
- Piperidic acid Synonym
- Gammalon Synonym
- Gamarex Synonym
- Gammalone Synonym
- Gammasol Synonym
- Mielogen Synonym
- Mielomade Synonym
- Gaballon Synonym
- Gammar Synonym
- γ-Aminobutanoic acid Synonym
- Aminalon Synonym
- ω-Aminobutyric acid Synonym
- 3-Carboxypropylamine Synonym
- NSC 27418 Synonym
- NSC 32044 Synonym
- NSC 45460 Synonym
- NSC 51295 Synonym
- Pharmagaba Synonym
- Pharmagaba 20 Synonym
- Pharmagaba 20D Synonym
- Pharma-GABA 20S Synonym
- Oryza GABA Extract HC 90 Synonym
- Pharma GABA 30L Synonym
- Lacto Gaban Synonym
- 1: PN: TWI669392 SEQID: 1 claimed sequence 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%93-Aminobutyric_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCN | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=BTCSSZJGUNDROE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 203 °C (decomp) | CAS Common Chemistry |
| Name | γ-Aminobutyric acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | -0.19009999999999977 | RDKit |
| -0.1901 | RDKit | |
| Molar Refractivity | 25.924199999999995 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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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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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.
