Emodin-3-methyl ether Structure

Emodin-3-methyl ether

Chemical Properties

Melting point 196-206°C
Boiling point 560.5±50.0 °C(Predicted)
Density  1.448±0.06 g/cm3(Predicted)
storage temp.  -20°C Freezer, Under Inert Atmosphere
solubility  Chloroform (Slightly, Heated), Ethyl Acetate (Slightly, Heated), Methanol (Slightly)
form  Solid
pka 6.23±0.20(Predicted)
color  Yellow to Dark Yellow to Dark Orange
BRN  6770499
Stability Hygroscopic
Major Application food and beverages
InChI InChI=1S/C16H12O5/c1-7-3-9-13(11(17)4-7)16(20)14-10(15(9)19)5-8(21-2)6-12(14)18/h3-6,17-18H,1-2H3
InChIKey FFWOKTFYGVYKIR-UHFFFAOYSA-N
SMILES C1(O)=C2C(C(=O)C3=C(C2=O)C(O)=CC(C)=C3)=CC(OC)=C1
LogP 5.078 (est)
CAS DataBase Reference 521-61-9(CAS DataBase Reference)
FDA UNII H6PT94IV61
UNSPSC Code 85151701
NACRES NA.25

Safety

Symbol(GHS) Exclamation Mark (GHS07)
Signal wordWarning
Hazard statements H302
Precautionary statements P264-P270-P301+P312-P501
Hazard Codes  Xi
Risk Statements  36/37/38
Safety Statements  26
WGK Germany  3
RTECS  CB6720000
F  10
HS Code  29146990
Storage Class 11 - Combustible Solids
Hazard Classifications Acute Tox. 4 Oral
NFPA 704:
0
2 0

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Emodin-3-methyl ether Spectrum