Sinigrin: 0 Products found
Name
Sinigrin
EINECS
223-545-8
CAS No.
3952-98-5
Density
g/cm3
Solubility
freely soluble in water
Melting Point
128 (dec.)(lit.)
Formula
C10H17 N O9 S2 . K
Boiling Point
°Cat760mmHg
Molecular Weight
397.49
Flash Point
°C
Transport Information
Appearance
white to beige Crystalline powder
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms
Glucopyranose,1-thio-, 1-(3-butenoate), oxime, O-sulfate, potassium salt, b-D- (7CI); Glucopyranose,1-thio-, 1-(3-butenohydroximate) NO-(hydrogen sulfate), monopotassium salt, b-D- (8CI); Sinigrin (6CI); b-D-Glucopyranose, 1-thio-,1-[N-(sulfooxy)-3-butenimidate], monopotassium salt (9CI); 2-Propenylglucosinolate; Allyl glucosinolate potassium; NSC 407279; NSC 90774; Sinigrine

History

Formaldehyde was first reported by the Russian chemist Aleksandr Butlerov (1828-1886), but it was conclusively identified by August Wilhelm von Hofmann.

Chemistry

Molecular Formula: C10H16KNO9S2
Molar mass: 397.46 g/mol
EINECS: 223-545-8
Melting point: 128 (dec.)(lit.)
Flammable hazardous characteristics: flammable; burning of toxic nitrogen oxides; sulfur oxide and hydroxide fumes
Storage features: Treasury ventilated low-temperature drying; and food separately from raw materials
Product categories of Sinigrin (3952-98-5): Cardioglycosides & Glycosides;Sugars;Biochemistry;Glucose;Glycosides;Biochemicals and Reagents;K (Potassium) Compounds (excluding simple potassium salts);Typical Metal Compounds;Carbohydrates P-ZBiochemicals and Reagents;Monosaccharide
Structure of Sinigrin (3952-98-5):

H-Bond Donor: 4
H-Bond Acceptor: 10
Systematic Name: Potassium [1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanylbut-3-enylideneamino] sulfate 
SMILES: [K+].[O-]S(=O)(=O)O\N=C(\S[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C\C=C 
InChI: InChI=1/C10H17NO9S2.K/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10;/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18);/q;+1/p-1/b11-6+;/t5-,7-,8+,9-,10+;/m1./s1 
InChIKey: QKFAFSGJTMHRRY-KJWSWBQZBE 
Std. InChI: InChI=1S/C10H17NO9S2.K/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10;/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18);/q;+1/p-1/b11-6+;/t5-,7-,8+,9-,10+;/m1./s1 
Std. InChIKey: QKFAFSGJTMHRRY-OCFLFPRFSA-M

Toxicity

1.    

mmo-sat 100 µg/plate ABCHA6 44,3017,80

Safety

An experimental teratogen. Mutation data reported. When heated to decomposition it emits toxic fumes of SOx, NOx, and K2O.

Others

 Sinigrin (3952-98-5) also can be called 2-Propenyl glucosinolate ; Glucopyranose, 1-thio-, 1-(3-butenohydroximate) NO-(hydrogensulfate), monopotassium salt, beta-D- ; Glucoside of allyl isothiocyanate and Potassium 1-(beta-D-glucopyranosylthio)but-3-enylideneaminooxysulphonate .