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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 Weight:
153.60900000000004 g/mol
Names and Synonyms:
Methyl 4-Aminobutyrate Hydrochloride
Methyl aminobutyrate hydrochloride
4-Aminobutanoic acid methyl ester hydrochloride
Methyl 4-aminobutanoate hydrochloride
Methyl 4-aminobutyrate hydrochloride
γ-Aminobutyric acid methyl ester hydrochloride
GABA methyl ester hydrochloride
Methyl γ-aminobutyrate hydrochloride
4-Aminobutyric acid methyl ester hydrochloride
Butanoic acid, 4-amino-, methyl ester, hydrochloride
Butyric acid, 4-amino-, methyl ester, hydrochloride
Butanoic acid, 4-amino-, methyl ester, hydrochloride (1:1)
Identifiers:
SMILES:
COC(=O)CCCN.Cl
InChI:
InChI=1S/C5H11NO2.ClH/c1-8-5(7)3-2-4-6;/h2-4,6H2,1H3;1H
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 153.61 g/mol | Legacy Database |
| cas-canonical-smile | Cl.O=C(OC)CCCN | Legacy Database | |
| cas-inchi | InChI=1S/C5H11NO2.ClH/c1-8-5(7)3-2-4-6;/h2-4,6H2,1H3;1H | Legacy Database | |
| cas-inchi-key | InChIKey=WPGPRLVPWACBHW-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 105-107 °C | Legacy Database | |
| cas-name | Methyl 4-aminobutyrate hydrochloride | Legacy Database | |
| LogP | 0.3201 | RDKit | |
| Molecular | Molecular Weight | 153.60900000000004 g/mol | RDKit |
| Exact | Exact Molecular Weight | 153.055656304 g/mol | RDKit |
| Heavy | Heavy Atom Count | 9 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 52.32 Ų | RDKit |
| Molar | Molar Refractivity | 37.5524 | RDKit |
