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Molecule
Arterocoline
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
Identifiers
CAS Registry Number
60-31-1
SMILES
CC(=O)OCC[N+](C)(C)C.[Cl-]
InChI Key
JUGOREOARAHOCO-UHFFFAOYSA-M
InChI
InChI=1S/C7H16NO2.ClH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1
Names and Synonyms
- Arterocoline Synonym
- Acetylcholine Chloride Synonym
- Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, chloride (1:1) Synonym
- Choline acetate (ester), chloride Synonym
- Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, chloride Synonym
- Acecoline Synonym
- 2-Acetoxyethyltrimethylammonium chloride Synonym
- Acetylcholine chloride Synonym
- ACh chloride Synonym
- (2-Hydroxyethyl)trimethylammonium chloride acetate Synonym
- Ovisot Synonym
- Acetylcholinium chloride Synonym
- O-Acetylcholine chloride Synonym
- Trimethyl(2-acetoxyethyl)ammonium chloride Synonym
- Acecholin Synonym
- Miochol 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 | |
| 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 |
| -2.7403 | RDKit | |
| Molar Refractivity | 39.5324 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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Quick conversion
MW = 181.66 g/mol; density = 1.270 g/mL. Edit any field — others recompute live.
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