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Molecule
(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
Identifiers
CAS Registry Number
6249-56-5
SMILES
C[N+](C)(C)CCCC(=O)[O-].Cl
InChI Key
GNRKTORAJTTYIW-UHFFFAOYSA-N
InChI
InChI=1S/C7H15NO2.ClH/c1-8(2,3)6-4-5-7(9)10;/h4-6H2,1-3H3;1H
Names and Synonyms
- (3-Carboxypropyl)Trimethylammonium Chloride Synonym
- 1-Propanaminium, 3-carboxy-N,N,N-trimethyl-, chloride (1:1) Synonym
- Ammonium, (3-carboxypropyl)trimethyl-, chloride Synonym
- 1-Propanaminium, 3-carboxy-N,N,N-trimethyl-, chloride Synonym
- (3-Carboxypropyl)trimethylammonium chloride Synonym
- γ-Butyrobetaine hydrochloride Synonym
- N-Trimethyl-γ-aminobutyric acid chloride Synonym
- 3-Carboxy-N,N,N-trimethylpropan-1-aminium chloride Synonym
- 3-Carboxy-N,N,N-trimethylpropan-1-aminiumchloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.66 g/mol | CAS Common Chemistry |
| 181.663 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 |
| 40.13 Ų | RDKit | |
| 38.3 Ų | chempirical lib | |
| LogP | -0.3555000000000001 | RDKit |
| -0.3555 | RDKit | |
| Molar Refractivity | 44.388400000000026 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 181.086956432 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
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MW = 181.66 g/mol. Edit any field — others recompute live.
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