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Cas Database

Name	Sinigrin	EINECS	223-545-8
CAS No.	3952-98-5	Density	g/cm³
PSA	202.62000	LogP	-1.03330
Solubility	freely soluble in water	Melting Point	128 (dec.)(lit.)
Formula	C10H17 N O9 S2 . K	Boiling Point	°Cat760mmHg
Molecular Weight	397.469	Flash Point	°C
Transport Information	N/A	Appearance	white to beige Crystalline powder
Safety	24/25	Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
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	Article Data	2

Sinigrin Synthetic route

: 67-56-1
methanol

: 7664-41-7
ammonia

: 5019-27-2
tetra-O-acetyl-S-((Z)-N-sulfooxy-but-3-eneimidoyl)-1-thio-β-D-glucopyranose; potassium

: 3952-98-5
sinigrin

Conditions

Conditions	Yield
Rate constant;

: 3952-98-5
sinigrin

: 76030-75-6
merosinigrin

Conditions

Conditions	Yield
With potassium methanolate In methanol	3%

: 3952-98-5
sinigrin

: 7211-44-1, 36012-05-2
1-Thio-glucose

Conditions

Conditions	Yield
With methanol; potassium methanolate

: 3952-98-5
sinigrin

: 109-75-1
but-3-enenitrile

Conditions

Conditions	Yield
With silver nitrate Zerlegen des Niederschlages mit Schwefelwasserstoff;

: 3952-98-5
sinigrin

: 5115-81-1
desulphosinigrin

Conditions

Conditions	Yield
With myrosulfatase
With aryl sulfatase In aq. acetate buffer at 25℃; for 7h; pH=5; Enzymatic reaction;

: 3952-98-5
sinigrin

: 108-24-7
acetic anhydride

: 5019-27-2
tetra-O-acetyl-S-((Z)-N-sulfooxy-but-3-eneimidoyl)-1-thio-β-D-glucopyranose; potassium

Conditions

Conditions	Yield
With pyridine

: 3952-98-5
sinigrin

: 74-88-4
methyl iodide

: 97864-94-3
tetra-O-methyl-S-((Z)-N-sulfooxy-but-3-eneimidoyl)-1-thio-β-D-glucopyranose; potassium

Conditions

Conditions	Yield
With methanol; silver(l) oxide

: 3952-98-5
sinigrin

: potassium 3-butenylglucosinolate

A: 54096-45-6
1-cyano-3,4-epithiobutane

B: 764-49-8
allyl thiocyanate

C: 3386-97-8
4-isothiocyanato-1-butene

D: 2-(thiiran-2-yl)acetonitrile

E: 57-06-7
N-allyl isothiocyanate

Conditions

Conditions	Yield
With Crambe abessynica var. Prophet seed flour Mechanism; Product distribution; var. educt ratio;	A 97.2 % Chromat. B n/a C n/a D 2.3 % Chromat. E n/a

...Expand

: 3952-98-5
sinigrin

aqueous acid: aqueous acid

A: 625-38-7
but-3-enoic acid

B: 7803-49-8
hydroxylamine

: 7732-18-5
water

: 3952-98-5
sinigrin

Raney nickel: Raney nickel

: 109-73-9
N-butylamine

Conditions

Conditions	Yield
Hydration;

Sinigrin Chemical Properties

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

Sinigrin Toxicity Data With Reference

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

Sinigrin Safety Profile

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

Sinigrin Specification

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 .

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