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Tetramethylammonium Acetate
CAS: 10581-12-1 | C6H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10581-12-1
Molecular Formula:
C6H15NO2
Molecular Weight:
133.191 g/mol
Names and Synonyms:
Tetramethylammonium Acetate
Methanaminium, N,N,N-trimethyl-, acetate (1:1)
Ammonium, tetramethyl-, acetate
Methanaminium, N,N,N-trimethyl-, acetate
Tetramethylammonium acetate
NSC 97381
Identifiers:
SMILES:
CC(=O)[O-].C[N+](C)(C)C
InChI:
InChI=1S/C4H12N.C2H4O2/c1-5(2,3)4;1-2(3)4/h1-4H3;1H3,(H,3,4)/q+1;/p-1
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 |
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200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 133.19 g/mol | Legacy Database |
cas-canonical-smile | O=C([O-])C.C[N+](C)(C)C None | Legacy Database |
cas-inchi | InChI=1S/C4H12N.C2H4O2/c1-5(2,3)4;1-2(3)4/h1-4H3;1H3,(H,3,4)/q+1;/p-1 None | Legacy Database |
cas-inchi-key | InChIKey=MRYQZMHVZZSQRT-UHFFFAOYSA-M None | Legacy Database |
cas-name | Tetramethylammonium acetate None | Legacy Database |
LogP | -0.9213999999999987 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 133.191 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 133.11027872 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 9 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 2 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 0 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 40.129999999999995 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 34.63739999999999 | RDKit |