531-29-3

Name coniferin
CAS 531-29-3
Molecular Formula C16H22O8
MDL Number MFCD00875440
Molecular Weight 342.34
MOL File 531-29-3.mol
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Chemical Properties

Melting point  186°C
Boiling point  397.8°C (rough estimate)
density  1.2628 (rough estimate)
refractive index  1.4430 (estimate)
storage temp.  -20°C
solubility  DMSO: 10 mM
form  A solid
pka 12.81±0.70(Predicted)
color  White to off-white
Water Solubility  4.975g/L(cold water)
Major Application metabolomics
vitamins, nutraceuticals, and natural products
InChI 1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2,4-7,12-21H,3,8H2,1H3/b6-2+/t12-,13-,14+,15-,16-/m1/s1
InChIKey XQIJIPVRXMWYLN-GLIXSRQJSA-N
SMILES COc1cc(C\C=C\O)ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
LogP -1.510 (est)

Safety Data

Hazard Codes  Xi
Risk Statements 
Safety Statements 
WGK Germany  3
Storage Class 11 - Combustible Solids
Hazard Classifications Eye Irrit. 2

Hazard Information

Spectrum Detail

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