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Tetrabutylammonium Acetate
CAS: 10534-59-5 | C18H39NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10534-59-5
Molecular Formula:
C18H39NO2
Molecular Mass:
301.52 g/mol
Names and Synonyms:
Tetrabutylammonium Acetate
1-Butanaminium, N,N,N-tributyl-, acetate (1:1)
Ammonium, tetrabutyl-, acetate
1-Butanaminium, N,N,N-tributyl-, acetate
Tetrabutylammonium acetate
Tetra-n-butylammonium acetate
N,N,N-Tributyl-1-butanaminium acetate
Identifiers:
SMILES:
CC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC
InChI:
InChI=1S/C16H36N.C2H4O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2(3)4/h5-16H2,1-4H3;1H3,(H,3,4)/q+1;/p-1
Key Properties
Melting Point
114-115 °C @ Solvent: Methanol
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 | 301.52 g/mol | CAS Common Chemistry |
| 301.51500000000004 g/mol | RDKit | |
| 301.29807948800004 g/mol | RDKit | |
| Canonical SMILES | O=C([O-])C.CCCC[N+](CCCC)(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H36N.C2H4O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2(3)4/h5-16H2,1-4H3;1H3,(H,3,4)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=MCZDHTKJGDCTAE-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 114-115 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Tetrabutylammonium acetate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.129999999999995 Ų | RDKit |
| LogP | 3.759800000000002 | RDKit |
| Molar Refractivity | 90.04140000000008 | RDKit |
