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Carpronium Chloride
CAS: 13254-33-6 | C8H18ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13254-33-6
Molecular Formula:
C8H18ClNO2
Molecular Mass:
195.69 g/mol
Names and Synonyms:
Carpronium Chloride
1-Butanaminium, 4-methoxy-N,N,N-trimethyl-4-oxo-, chloride (1:1)
Ammonium, (3-carboxypropyl)trimethyl-, chloride, methyl ester
1-Butanaminium, 4-methoxy-N,N,N-trimethyl-4-oxo-, chloride
(3-Carboxypropyl)trimethylammonium chloride, methyl ester
Methyl N-trimethyl-γ-aminobutyrate chloride
Methyl trimethyl-γ-aminobutyrate chloride
Carpronium chloride
3-Carboxy-N,N,N-trimethyl-1-propanaminium chloride methyl ester
γ-Butyrobetaine chloride methyl ester
Actinamin
Furozin
Actinomin
Identifiers:
SMILES:
COC(=O)CCC[N+](C)(C)C.[Cl-]
InChI:
InChI=1S/C8H18NO2.ClH/c1-9(2,3)7-5-6-8(10)11-4;/h5-7H2,1-4H3;1H/q+1;/p-1
Key Properties
Melting Point
126 °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 | 195.69 g/mol | CAS Common Chemistry |
| 195.102606496 g/mol | RDKit | |
| Canonical SMILES | [Cl-].O=C(OC)CCC[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H18NO2.ClH/c1-9(2,3)7-5-6-8(10)11-4;/h5-7H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=RZMKWKZIJJNSLQ-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 126 °C | CAS Common Chemistry |
| Name | Carpronium chloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | -2.3501999999999956 | RDKit |
| Molar Refractivity | 44.149400000000014 | RDKit |
