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O-(Octylphosphoryl)choline solution - 1M in H₂O, high purity , CAS No.53255-89-3
Basic Description
Synonyms
n-Octylphosphorylcholine | Octyl (2-(trimethylammonio)ethyl) phosphate | DTXSID20201375 | octyl 2-(trimethylazaniumyl)ethyl phosphate | NOPPC | Ethanaminium, 2-((hydroxy(octyloxy)phosphinyl)oxy)-N,N,N-trimethyl-, hydroxide, inner salt | starbld0007390
Specifications & Purity
1M in H₂O
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic nitrogen compounds
Class
Organonitrogen compounds
Subclass
Quaternary ammonium salts
Intermediate Tree Nodes
Cholines
Direct Parent
Phosphocholines
Alternative Parents
Dialkyl phosphates Tetraalkylammonium salts Organopnictogen compounds Organooxygen compounds Organic salts Organic oxides Hydrocarbon derivatives Amines
Molecular Framework
Aliphatic acyclic compounds
Substituents
Phosphocholine - Dialkyl phosphate - Alkyl phosphate - Phosphoric acid ester - Organic phosphoric acid derivative - Tetraalkylammonium salt - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Amine - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as phosphocholines. These are compounds containing a [2-(trimethylazaniumyl)ethoxy]phosphonic acid or derivative.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
octyl 2-(trimethylazaniumyl)ethyl phosphate
INCHI
InChI=1S/C13H30NO4P/c1-5-6-7-8-9-10-12-17-19(15,16)18-13-11-14(2,3)4/h5-13H2,1-4H3
InChIKey
MDNHUELOANFCGT-UHFFFAOYSA-N
Smiles
CCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
Isomeric SMILES
CCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
Molecular Weight
295.36
Reaxy-Rn
3966937
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3966937&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Flash Point(°F)
Not applicable
Flash Point(°C)
Not applicable
Molecular Weight
295.360 g/mol
XLogP3
2.400
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
12
Exact Mass
295.191 Da
Monoisotopic Mass
295.191 Da
Topological Polar Surface Area
58.600 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
258.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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