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Molecule
Tetrabutylammonium Acetate
CAS: 10534-59-5 · C18H39NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10534-59-5
- Molecular Formula
- C18H39NO2
- Molecular Mass
- 301.52 g/mol
Identifiers
CAS Registry Number
10534-59-5
SMILES
CC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC
InChI Key
MCZDHTKJGDCTAE-UHFFFAOYSA-M
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
Names and Synonyms
- Tetrabutylammonium Acetate Synonym
- 1-Butanaminium, N,N,N-tributyl-, acetate (1:1) Synonym
- Ammonium, tetrabutyl-, acetate Synonym
- 1-Butanaminium, N,N,N-tributyl-, acetate Synonym
- Tetrabutylammonium acetate Synonym
- Tetra-n-butylammonium acetate Synonym
- N,N,N-Tributyl-1-butanaminium acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 301.52 g/mol | CAS Common Chemistry |
| 301.51500000000004 g/mol | RDKit | |
| 301.515 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 |
| 40.13 Ų | RDKit | |
| 38.3 Ų | chempirical lib | |
| LogP | 3.759800000000002 | RDKit |
| 3.7598 | RDKit | |
| Molar Refractivity | 90.04140000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9444 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 301.29807948800004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 301.52 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H39NO2.
