Cas no 2208-04-0 (Ethanaminium,2-(benzoyloxy)-N,N,N-trimethyl-)
2208-04-0 structure
Product Name:Ethanaminium,2-(benzoyloxy)-N,N,N-trimethyl-
Ethanaminium,2-(benzoyloxy)-N,N,N-trimethyl- Chemical and Physical Properties
Names and Identifiers
-
- Ethanaminium,2-(benzoyloxy)-N,N,N-trimethyl-
- 2-benzoyloxyethyl(trimethyl)azanium
- 2-hydroxy-N,N,N-trimethylethanaminium benzoate
- Benzoylcholine
- Choline benzoate
- 2-(Benzoyloxy)-N,N,N-trimethylethanaminium
- Ethanaminium, 2-(benzoyloxy)-N,N,N-trimethyl-
- CHEBI:177037
- 2-Benzoyloxyethyl-Trimethyl-Azanium
- InChI=1/C12H18NO2/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/q+1
- BDBM85259
- AE4LP5VL2P
- 2-benzoyloxyethyl-trimethyl-azanium iodide
- NCGC00174550-01
- 2208-04-0
- DTXSID20176574
- HOPVGFKDVOOCHD-UHFFFAOYSA-
- TimTec1_001325
- EINECS 218-629-6
- Q63408705
- SCHEMBL2221655
-
- Inchi： 1S/C12H18NO2/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/q+1
- InChI Key： HOPVGFKDVOOCHD-UHFFFAOYSA-N
- SMILES： O(C(C1C=CC=CC=1)=O)CC[N+](C)(C)C
Computed Properties
- Exact Mass: 208.13384
- Monoisotopic Mass: 208.133754
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 15
- Rotatable Bond Count: 5
- Complexity: 202
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.9
- Topological Polar Surface Area: 26.3
Experimental Properties
- Boiling Point: °Cat760mmHg
- Flash Point: °C
- PSA: 26.3
Ethanaminium,2-(benzoyloxy)-N,N,N-trimethyl- Related Literature
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
-
Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
-
J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
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