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Butanoic Acid, 4-Amino-, Ethyl Ester, Hydrochloride (1:1)
CAS: 6937-16-2 | C6H14ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6937-16-2
Molecular Formula:
C6H14ClNO2
Molecular Mass:
167.64 g/mol
Names and Synonyms:
Butanoic Acid, 4-Amino-, Ethyl Ester, Hydrochloride (1:1)
Butanoic acid, 4-amino-, ethyl ester, hydrochloride (1:1)
Butyric acid, 4-amino-, ethyl ester, hydrochloride
Butanoic acid, 4-amino-, ethyl ester, hydrochloride
4-Aminobutyric acid ethyl ester hydrochloride
Ethyl γ-aminobutyrate hydrochloride
Ethyl 4-aminobutyrate hydrochloride
Ethyl 4-aminobutanoate hydrochloride
4-Aminobutanoic acid ethyl ester hydrochloride
4-Amino ethyl butyrate hydrochloride
Identifiers:
SMILES:
CCOC(=O)CCCN.Cl
InChI:
InChI=1S/C6H13NO2.ClH/c1-2-9-6(8)4-3-5-7;/h2-5,7H2,1H3;1H
Key Properties
Melting Point
38 °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 | 167.64 g/mol | CAS Common Chemistry |
| 167.636 g/mol | RDKit | |
| 167.071306368 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OCC)CCCN | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO2.ClH/c1-2-9-6(8)4-3-5-7;/h2-5,7H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=CXVQSUBJMYZELD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 38 °C | CAS Common Chemistry |
| Name | Butanoic acid, 4-amino-, ethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 0.7101999999999999 | RDKit |
| Molar Refractivity | 42.16940000000001 | RDKit |
