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Molecule
Benzyldodecyldimethylammonium Chloride
CAS: 139-07-1 · C21H38ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 139-07-1
- Molecular Formula
- C21H38ClN
- Molecular Mass
- 340.00 g/mol
Identifiers
CAS Registry Number
139-07-1
SMILES
CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-]
InChI Key
JBIROUFYLSSYDX-UHFFFAOYSA-M
InChI
InChI=1S/C21H38N.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H/q+1;/p-1
Names and Synonyms
- Benzyldodecyldimethylammonium Chloride Common Name
- Catiolite BC 50 Synonym
- Benzenemethanaminium, N-dodecyl-N,N-dimethyl-, chloride (1:1) Synonym
- Benzyldodecyldimethylammonium chloride Synonym
- Ammonium, benzyldodecyldimethyl-, chloride Synonym
- Benzenemethanaminium, N-dodecyl-N,N-dimethyl-, chloride Synonym
- Bas 2631 Synonym
- Benzododecinium chloride Synonym
- Catigene OM Synonym
- Dimethylbenzyldodecylammonium chloride Synonym
- Dodecylbenzyldimethylammonium chloride Synonym
- Dodecyldimethylbenzylammonium chloride Synonym
- Lauryldimethylbenzylammonium chloride Synonym
- Noramium DA 50 Synonym
- Vantoc CL Synonym
- N-Dodecyl-N,N-dimethylbenzenemethanaminium chloride Synonym
- Benzyldimethyllaurylammonium chloride Synonym
- Benzyllauryldimethylammonium chloride Synonym
- Dimethyldodecylbenzylammonium chloride Synonym
- Lauryl benzalkonium chloride Synonym
- Laurylbenzyldimethylammonium chloride Synonym
- Cequartyl A Synonym
- Benzyldimethyldodecylammonium chloride Synonym
- Dimethylbenzyllaurylammonium chloride Synonym
- Dehyquart LDB Synonym
- N-Benzyl-N-dodecyl-N,N-dimethylammonium chloride Synonym
- N-Dodecyl-N,N-dimethyl-N-benzylammonium chloride Synonym
- DYK 1125 Synonym
- Swanol CA 100 Synonym
- Dimethylaurylbenzylammonium chloride Synonym
- Rolcril Synonym
- Orthosan HM Synonym
- Zephirol Synonym
- Swanol CA 101 Synonym
- Dimethyllaurylbenzylammonium chloride Synonym
- Rewoquat B 50 Synonym
- Tetranil BC 80 Synonym
- Catiogen PAN Synonym
- Loraquat B 50 Synonym
- Retarder N Synonym
- Catinal CB 50 Synonym
- Texnol R 5 Synonym
- QBA 1211 Synonym
- Lauralkonium chloride Synonym
- Katamin AB 18 Synonym
- Croda N-Dodecyl Synonym
- Cationic 1227 Synonym
- Leveling Agent 1227 Synonym
- Pionin B 231 Synonym
- N-Lauryl-N,N-dimethyl-N-benzylammonium chloride Synonym
- Catiogen BC 50 Synonym
- Accelerator 1227 Synonym
- Surfactant 1227 Synonym
- BenzylQUAT? Synonym
- Germicide 1227 Synonym
- BAC 12 Synonym
- Cationic Surfactant 1227 Synonym
- BTC 1218-50 Synonym
- D 1227 Synonym
- QBA 1211S Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 340.00 g/mol | CAS Common Chemistry |
| 339.995 g/mol | RDKit | |
| 339.992 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].C=1C=CC(=CC1)C[N+](C)(C)CCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C21H38N.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=JBIROUFYLSSYDX-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 42 °C | CAS Common Chemistry |
| Name | Benzyldodecyldimethylammonium chloride | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.1879000000000017 | RDKit |
| 3.1879 | RDKit | |
| Molar Refractivity | 98.96540000000009 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 339.269277896 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.
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MW = 340.00 g/mol. Edit any field — others recompute live.
