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Methyl 4-Aminobutyrate Hydrochloride
CAS: 13031-60-2 | C5H12ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13031-60-2
Molecular Formula:
C5H12ClNO2
Molecular Mass:
153.61 g/mol
Names and Synonyms:
Methyl 4-Aminobutyrate Hydrochloride
Butanoic acid, 4-amino-, methyl ester, hydrochloride (1:1)
Butyric acid, 4-amino-, methyl ester, hydrochloride
Butanoic acid, 4-amino-, methyl ester, hydrochloride
4-Aminobutyric acid methyl ester hydrochloride
Methyl γ-aminobutyrate hydrochloride
GABA methyl ester hydrochloride
γ-Aminobutyric acid methyl ester hydrochloride
Methyl 4-aminobutyrate hydrochloride
Methyl 4-aminobutanoate hydrochloride
4-Aminobutanoic acid methyl ester hydrochloride
Methyl aminobutyrate hydrochloride
Identifiers:
SMILES:
COC(=O)CCCN.Cl
InChI:
InChI=1S/C5H11NO2.ClH/c1-8-5(7)3-2-4-6;/h2-4,6H2,1H3;1H
Key Properties
Melting Point
105-107 °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 | 153.61 g/mol | CAS Common Chemistry |
| 153.60900000000004 g/mol | RDKit | |
| 153.055656304 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OC)CCCN | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO2.ClH/c1-8-5(7)3-2-4-6;/h2-4,6H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=WPGPRLVPWACBHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105-107 °C | CAS Common Chemistry |
| Name | Methyl 4-aminobutyrate hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 0.3201 | RDKit |
| Molar Refractivity | 37.5524 | RDKit |
