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Acetylcholine Chloride
CAS: 60-31-1 | C7H16ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60-31-1
Molecular Formula:
C7H16ClNO2
Molecular Mass:
181.66 g/mol
Names and Synonyms:
Acetylcholine Chloride
Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, chloride (1:1)
Choline acetate (ester), chloride
Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, chloride
Acecoline
2-Acetoxyethyltrimethylammonium chloride
Acetylcholine chloride
ACh chloride
Arterocoline
(2-Hydroxyethyl)trimethylammonium chloride acetate
Ovisot
Acetylcholinium chloride
O-Acetylcholine chloride
Trimethyl(2-acetoxyethyl)ammonium chloride
Acecholin
Miochol
Identifiers:
SMILES:
CC(=O)OCC[N+](C)(C)C.[Cl-]
InChI:
InChI=1S/C7H16NO2.ClH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1
Key Properties
Melting Point
150 °C
CAS Common Chemistry
Density
1.27 g/cm³
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 | |
| Density | 1.27 g/cm³ | CAS Common Chemistry |
| 1.27 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | [Cl-].O=C(OCC[N+](C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H16NO2.ClH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=JUGOREOARAHOCO-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 150 °C | CAS Common Chemistry |
| Name | Acetylcholine chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | -2.740299999999996 | RDKit |
| Molar Refractivity | 39.5324 | RDKit |
