Back to Search
Molecule
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
Identifiers
CAS Registry Number
6937-16-2
SMILES
CCOC(=O)CCCN.Cl
InChI Key
CXVQSUBJMYZELD-UHFFFAOYSA-N
InChI
InChI=1S/C6H13NO2.ClH/c1-2-9-6(8)4-3-5-7;/h2-5,7H2,1H3;1H
Names and Synonyms
- Butanoic Acid, 4-Amino-, Ethyl Ester, Hydrochloride (1:1) Systematic Name
- Butanoic acid, 4-amino-, ethyl ester, hydrochloride (1:1) Synonym
- Butyric acid, 4-amino-, ethyl ester, hydrochloride Synonym
- Butanoic acid, 4-amino-, ethyl ester, hydrochloride Synonym
- 4-Aminobutyric acid ethyl ester hydrochloride Synonym
- Ethyl γ-aminobutyrate hydrochloride Synonym
- Ethyl 4-aminobutyrate hydrochloride Synonym
- Ethyl 4-aminobutanoate hydrochloride Synonym
- 4-Aminobutanoic acid ethyl ester hydrochloride Synonym
- 4-Amino ethyl butyrate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.64 g/mol | CAS Common Chemistry |
| 167.636 g/mol | RDKit | |
| 167.633 g/mol | chempirical lib | |
| 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 |
| 0.7102 | RDKit | |
| Molar Refractivity | 42.16940000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 167.071306368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 167.64 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14ClNO2.
Alanine, 2-Methyl-, Ethyl Ester, Hydrochloride (1:1)
CAS 17288-15-2
Glycine Tert-Butyl Ester Hydrochloride
CAS 27532-96-3
Valine, Methyl Ester, Hydrochloride (1:1)
CAS 5619-05-6
L-Alanine Isopropyl Ester Hydrochloride
CAS 62062-65-1
L-Valine, methyl ester, hydrochloride (1:1)
CAS 6306-52-1
Glycine, N-(1,1-dimethylethyl)-, hydrochloride (1:1)
CAS 6939-23-7
