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1-Propanaminium,N,N-dimethyl-N-[2-[(2-methyl-1-oxo-2-propen-1-yl)oxy]ethyl]-3-sulfo-, innersalt (3637-26-1)

Identification
Name:1-Propanaminium,N,N-dimethyl-N-[2-[(2-methyl-1-oxo-2-propen-1-yl)oxy]ethyl]-3-sulfo-, innersalt
Synonyms:(2-Hydroxyethyl)dimethyl(3-sulfopropyl)ammoniumhydroxide, inner salt, methacrylate (7CI);1-Propanaminium,N,N-dimethyl-N-[2-[(2-methyl-1-oxo-2-propenyl)oxy]ethyl]-3-sulfo-, hydroxide,inner salt;1-Propanaminium,N,N-dimethyl-N-[2-[(2-methyl-1-oxo-2-propenyl)oxy]ethyl]-3-sulfo-, inner salt(9CI);Ammonium, (2-hydroxyethyl)dimethyl(3-sulfopropyl)-, hydroxide, innersalt, methacrylate (8CI);3-[Dimethyl(methacryloyloxyethyl)ammonium]propanesulfonate;3-[N,N-Dimethyl-N-(methacryloyloxyethyl)ammonium]propanesulfonate;DMAPS;Dimethyl(2-methacryloyloxyethyl)(3-sulfopropyl)ammonium;Hartomer HB 6380;N,N-Dimethyl(methacryloyloxyethyl)ammonium propanesulfonate;N,N-Dimethyl-N-[2-(methacryloyloxy)ethyl]-N-(3-sulfopropyl)ammonium betaine;N,N-Dimethyl-N-methacryloyloxyethyl-N-(3-sulfopropyl)ammonium inner salt;N-(3-Sulfopropyl)-N-(methacryloyloxyethyl)-N,N-dimethylammonium betaine;N-[2-(Methacryloyloxy)ethyl]-N,N-dimethyl-N-(3-sulfopropyl)betaine;SPE;SPE(onium compound);[2-(Methacryloyloxy)ethyl]dimethyl(3-sulfopropyl)ammoniumhydroxide inner salt;
CAS:3637-26-1
EINECS: 222-860-8
Molecular Formula: C11H21NO5S
Molecular Weight: 279.35314
InChI: InChI=1S/C11H21NO5S/c1-10(2)11(13)17-8-7-12(3,4)6-5-9-18(14,15)16/h1,5-9H2,2-4H3
Molecular Structure: (C11H21NO5S) (2-Hydroxyethyl)dimethyl(3-sulfopropyl)ammoniumhydroxide, inner salt, methacrylate (7CI);1-Propanami...
Properties
Melting Point: 150-155 ºC
Flash Point: °C
Boiling Point: °Cat760mmHg
Density:g/cm3
Water Solubility:25mg/ml, H2O
Solubility:25mg/ml, H2O
Appearance:White Powder, Crystals or Crystalline Powder
Specification:

The 3-[Dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate, with CAS registry number 3637-26-1, has the systematic name of 3-(dimethyl{2-[(2-methylacryloyl)oxy]ethyl}ammonio)propane-1-sulfonate. And its IUPAC name is the same one. And the chemical formula of this chemical is C11H21NO5S. What's more, its EINECS is 222-860-8.

Physical properties of 3-[Dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate: (1)ACD/LogP: -5.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -5.06; (4)ACD/LogD (pH 7.4): -5.06; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 89.05 Å2.

When you are using this chemical, please be cautious about it as the following:
The 3-[Dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate is harmful in contact with skin and if swallowed. When use it, wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-]S(=O)(=O)CCC[N+](C)(CCOC(=O)\C(=C)C)C
(2)InChI: InChI=1/C11H21NO5S/c1-10(2)11(13)17-8-7-12(3,4)6-5-9-18(14,15)16/h1,5-9H2,2-4H3
(3)InChIKey: BCAIDFOKQCVACE-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C11H21NO5S/c1-10(2)11(13)17-8-7-12(3,4)6-5-9-18(14,15)16/h1,5-9H2,2-4H3
(5)Std. InChIKey: BCAIDFOKQCVACE-UHFFFAOYSA-N

Flash Point: °C
Safety Data
Hazard Symbols Xn: Harmful
 

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