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Molecule
Carpronium Chloride
CAS: 13254-33-6 · C8H18ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13254-33-6
- Molecular Formula
- C8H18ClNO2
- Molecular Mass
- 195.69 g/mol
Identifiers
CAS Registry Number
13254-33-6
SMILES
COC(=O)CCC[N+](C)(C)C.[Cl-]
InChI Key
RZMKWKZIJJNSLQ-UHFFFAOYSA-M
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
Names and Synonyms
- Carpronium Chloride Synonym
- 1-Butanaminium, 4-methoxy-N,N,N-trimethyl-4-oxo-, chloride (1:1) Synonym
- Ammonium, (3-carboxypropyl)trimethyl-, chloride, methyl ester Synonym
- 1-Butanaminium, 4-methoxy-N,N,N-trimethyl-4-oxo-, chloride Synonym
- (3-Carboxypropyl)trimethylammonium chloride, methyl ester Synonym
- Methyl N-trimethyl-γ-aminobutyrate chloride Synonym
- Methyl trimethyl-γ-aminobutyrate chloride Synonym
- Carpronium chloride Synonym
- 3-Carboxy-N,N,N-trimethyl-1-propanaminium chloride methyl ester Synonym
- γ-Butyrobetaine chloride methyl ester Synonym
- Actinamin Synonym
- Furozin Synonym
- Actinomin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.69 g/mol | CAS Common Chemistry |
| 195.687 g/mol | chempirical lib | |
| 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 |
| -2.3502 | RDKit | |
| Molar Refractivity | 44.149400000000014 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 195.102606496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 195.69 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H18ClNO2.
