5304-71-2

Name Morellic acid
CAS 5304-71-2
Molecular Formula C33H36O8
MDL Number MFCD21363941
Molecular Weight 560.63
MOL File 5304-71-2.mol
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Chemical Properties

Melting point  94℃
Boiling point  777.6±60.0 °C(Predicted)
density  1.36±0.1 g/cm3(Predicted)
storage temp.  Store at -20°C
solubility  Soluble in chloroform and DMSO
form  Powder
pka 4.58±0.36(Predicted)
color  Orange to red
InChI 1S/C29H31N3O2/c1-21-8-13-28-25(18-21)27-19-26(23-9-11-24(33-2)12-10-23)30-32(27)29(34-28)14-16-31(17-15-29)20-22-6-4-3-5-7-22/h3-13,18,27H,14-17,19-20H2,1-2H3
InChIKey XYTOZJVLVMHAAC-UHFFFAOYSA-N
SMILES CC(C=C1)(C)OC2=C1C(O)=C(C(C([C@@]34[C@@]5(C/C=C(C(O)=O)/C)OC(C)([C@@]4(C6)[H])C)=C[C@@]6([H])C5=O)=O)C(O3)=C2CC=C(C)C

Safety Data

WGK Germany  WGK 3
Storage Class 6.1C - Combustible acute toxic Cat.3
toxic compounds or compounds which causing chronic effects
Hazard Classifications Acute Tox. 3 Oral
Eye Irrit. 2
Skin Irrit. 2
STOT SE 3

Hazard Information

Spectrum Detail

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