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Molecule
1-Butanaminium, N,N-Dibutyl-N-Methyl-, Bromide (1:1)
CAS: 37026-88-3 · C13H30BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 37026-88-3
- Molecular Formula
- C13H30BrN
- Molecular Mass
- 280.29 g/mol
Identifiers
CAS Registry Number
37026-88-3
SMILES
CCCC[N+](C)(CCCC)CCCC.[Br-]
InChI Key
DHAWHVVWUNNONG-UHFFFAOYSA-M
InChI
InChI=1S/C13H30N.BrH/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;/h5-13H2,1-4H3;1H/q+1;/p-1
Names and Synonyms
- 1-Butanaminium, N,N-Dibutyl-N-Methyl-, Bromide (1:1) Systematic Name
- 1-Butanaminium, N,N-dibutyl-N-methyl-, bromide (1:1) Synonym
- 1-Butanaminium, N,N-dibutyl-N-methyl-, bromide Synonym
- Tributylmethylammonium bromide Synonym
- Methyltributylammonium bromide Synonym
- N-Methyl-N,N,N-tributylammonium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.29 g/mol | CAS Common Chemistry |
| 280.2939999999999 g/mol | RDKit | |
| 280.294 g/mol | RDKit | |
| Canonical SMILES | [Br-].CCCC[N+](C)(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H30N.BrH/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;/h5-13H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=DHAWHVVWUNNONG-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 120.5-121.5 °C | CAS Common Chemistry |
| Name | 1-Butanaminium, N,N-dibutyl-N-methyl-, bromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 0.8373000000000008 | RDKit |
| 0.8373 | RDKit | |
| Molar Refractivity | 65.50940000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 279.15616206 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 280.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H30BrN.
