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Molecule
Methyl 4-Aminobutyrate Hydrochloride
CAS: 13031-60-2 · C5H12ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13031-60-2
- Molecular Formula
- C5H12ClNO2
- Molecular Mass
- 153.61 g/mol
Identifiers
CAS Registry Number
13031-60-2
SMILES
COC(=O)CCCN.Cl
InChI Key
WPGPRLVPWACBHW-UHFFFAOYSA-N
InChI
InChI=1S/C5H11NO2.ClH/c1-8-5(7)3-2-4-6;/h2-4,6H2,1H3;1H
Names and Synonyms
- Methyl 4-Aminobutyrate Hydrochloride Common Name
- Butanoic acid, 4-amino-, methyl ester, hydrochloride (1:1) Synonym
- Butyric acid, 4-amino-, methyl ester, hydrochloride Synonym
- Butanoic acid, 4-amino-, methyl ester, hydrochloride Synonym
- 4-Aminobutyric acid methyl ester hydrochloride Synonym
- Methyl γ-aminobutyrate hydrochloride Synonym
- GABA methyl ester hydrochloride Synonym
- γ-Aminobutyric acid methyl ester hydrochloride Synonym
- Methyl 4-aminobutyrate hydrochloride Synonym
- Methyl 4-aminobutanoate hydrochloride Synonym
- 4-Aminobutanoic acid methyl ester hydrochloride Synonym
- Methyl aminobutyrate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.61 g/mol | CAS Common Chemistry |
| 153.60900000000004 g/mol | RDKit | |
| 153.609 g/mol | RDKit | |
| 153.606 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 153.055656304 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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 = 153.61 g/mol. Edit any field — others recompute live.
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