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Molecule
Tetramethylammonium Acetate
CAS: 10581-12-1 · C6H15NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10581-12-1
- Molecular Formula
- C6H15NO2
- Molecular Mass
- 133.19 g/mol
Identifiers
CAS Registry Number
10581-12-1
SMILES
CC(=O)[O-].C[N+](C)(C)C
InChI Key
MRYQZMHVZZSQRT-UHFFFAOYSA-M
InChI
InChI=1S/C4H12N.C2H4O2/c1-5(2,3)4;1-2(3)4/h1-4H3;1H3,(H,3,4)/q+1;/p-1
Names and Synonyms
- Tetramethylammonium Acetate Synonym
- Methanaminium, N,N,N-trimethyl-, acetate (1:1) Synonym
- Ammonium, tetramethyl-, acetate Synonym
- Methanaminium, N,N,N-trimethyl-, acetate Synonym
- Tetramethylammonium acetate Synonym
- NSC 97381 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.19 g/mol | CAS Common Chemistry |
| 133.191 g/mol | RDKit | |
| Canonical SMILES | O=C([O-])C.C[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H12N.C2H4O2/c1-5(2,3)4;1-2(3)4/h1-4H3;1H3,(H,3,4)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=MRYQZMHVZZSQRT-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Tetramethylammonium acetate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.129999999999995 Ų | RDKit |
| 40.13 Ų | RDKit | |
| 38.3 Ų | chempirical lib | |
| LogP | -0.9213999999999987 | RDKit |
| -0.9214 | RDKit | |
| Molar Refractivity | 34.63739999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 133.11027872 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 = 133.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H15NO2.
