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(3-Carboxypropyl)Trimethylammonium Chloride
CAS: 6249-56-5 | C7H16ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6249-56-5
Molecular Formula:
C7H16ClNO2
Molecular Mass:
181.66 g/mol
Names and Synonyms:
(3-Carboxypropyl)Trimethylammonium Chloride
1-Propanaminium, 3-carboxy-N,N,N-trimethyl-, chloride (1:1)
Ammonium, (3-carboxypropyl)trimethyl-, chloride
1-Propanaminium, 3-carboxy-N,N,N-trimethyl-, chloride
(3-Carboxypropyl)trimethylammonium chloride
γ-Butyrobetaine hydrochloride
N-Trimethyl-γ-aminobutyric acid chloride
3-Carboxy-N,N,N-trimethylpropan-1-aminium chloride
3-Carboxy-N,N,N-trimethylpropan-1-aminiumchloride
Identifiers:
SMILES:
C[N+](C)(C)CCCC(=O)[O-].Cl
InChI:
InChI=1S/C7H15NO2.ClH/c1-8(2,3)6-4-5-7(9)10;/h4-6H2,1-3H3;1H
Key Properties
Melting Point
212-214 °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 | 181.66 g/mol | CAS Common Chemistry |
| 181.663 g/mol | RDKit | |
| 181.086956432 g/mol | RDKit | |
| Canonical SMILES | [Cl-].O=C(O)CCC[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H15NO2.ClH/c1-8(2,3)6-4-5-7(9)10;/h4-6H2,1-3H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=GNRKTORAJTTYIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 212-214 °C | CAS Common Chemistry |
| Name | (3-Carboxypropyl)trimethylammonium chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.129999999999995 Ų | RDKit |
| LogP | -0.3555000000000001 | RDKit |
| Molar Refractivity | 44.388400000000026 | RDKit |
