00290

(−)-Sinigrin hydrate

analytical standard

• Empirical Formula (Hill Notation): C₁₀H₁₆KNO₉S₂ · xH₂O
• CAS Number: 3952-98-5
• Molecular Weight: 397.46 (anhydrous basis)
• MDL number: MFCD00149447
• UNSPSC Code: 85151701
• PubChem Substance ID: 329747031
• NACRES: NA.24

Properties

• Quality Level: 100
• grade: analytical standard
• Assay: ≥99.0% (TLC)
• optical activity: [α]/D -17.0±1°, c = 1 in H₂O
• shelf life: limited shelf life, expiry date on the label
• impurities: ≤6.0% water
• mp: 128 (dec.) (lit.)
• application(s): food and beverages
• format: neat
• SMILES string: [K+].[H]O[H].OC[C@H]1O[C@@H](S\C(CC=C)=N\OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: 1S/C10H17NO9S2.K.H2O/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);;1H2/q;+1;/p-1/b11-6+;;/t5-,7-,8+,9-,10+;;/m1../s1
• InChI key: IUBVMJHASFBYGW-WBMBWNLZSA-M

Description

Biochem/physiol Actions

A β-D-thioglucopyranoside occurring in black mustard seeds and horseradish root. Substrate for thioglucosidase.

Packaging

Bottomless glass bottle. Contents are inside inserted fused cone.

Safety Information

• Pictograms: GHS07
• Signal Word: Warning
• Hazard Statements: H317
• Precautionary Statements: P261 - P272 - P280 - P302 + P352 - P333 + P313 - P362 + P364
• Hazard Classifications: Skin Sens. 1
• Storage Class Code: 11 - Combustible Solids
• WGK: WGK 3
• Flash Point(F): Not applicable
• Flash Point(C): Not applicable