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Molecule
Decyltrimethylammonium Bromide
CAS: 2082-84-0 · C13H30BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2082-84-0
- Molecular Formula
- C13H30BrN
- Molecular Mass
- 280.29 g/mol
Identifiers
CAS Registry Number
2082-84-0
SMILES
CCCCCCCCCC[N+](C)(C)C.[Br-]
InChI Key
PLMFYJJFUUUCRZ-UHFFFAOYSA-M
InChI
InChI=1S/C13H30N.BrH/c1-5-6-7-8-9-10-11-12-13-14(2,3)4;/h5-13H2,1-4H3;1H/q+1;/p-1
Names and Synonyms
- Decyltrimethylammonium Bromide Synonym
- 1-Decanaminium, N,N,N-trimethyl-, bromide (1:1) Synonym
- Ammonium, decyltrimethyl-, bromide Synonym
- 1-Decanaminium, N,N,N-trimethyl-, bromide Synonym
- Decyltrimethylammonium bromide Synonym
- n-Decyltrimethylammonium bromide Synonym
- N,N,N-Trimethyl-1-decanaminium bromide Synonym
- N,N,N-Trimethyldecylammonium bromide Synonym
- DTAB Synonym
- FSM 20 Synonym
- Trimethyldecylammonium bromide Synonym
- DeTAB Synonym
- N-Decyl-N,N,N-trimethylammonium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.29 g/mol | CAS Common Chemistry |
| 280.294 g/mol | RDKit | |
| Canonical SMILES | [Br-].CCCCCCCCCC[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H30N.BrH/c1-5-6-7-8-9-10-11-12-13-14(2,3)4;/h5-13H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=PLMFYJJFUUUCRZ-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 233-235 °C | CAS Common Chemistry |
| Name | Decyltrimethylammonium bromide | 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...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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.
