465-99-6

Name Hederagenin
CAS 465-99-6
EINECS(EC#) 207-369-9
Molecular Formula C30H48O4
MDL Number MFCD00017385
Molecular Weight 472.7
MOL File 465-99-6.mol

Chemical Properties

Melting point  332-334°
alpha  D20 +81° (c = 0.7 in pyridine)
Boiling point  493.44°C (rough estimate)
density  0.9871 (rough estimate)
refractive index  1.4800 (estimate)
storage temp.  2-8°C
solubility  methanol: soluble1mg/mL
form  Solid
pka 4.63±0.70(Predicted)
color  White to Off-White
λmax 405nm(H2SO4)(lit.)
Merck  14,4624
InChIKey PGOYMURMZNDHNS-MYPRUECHSA-N
SMILES C[C@@]12CC[C@]3(CCC(C)(C)C[C@@]3([H])C1=CC[C@]1([H])[C@]3(CC[C@H](O)[C@@](C)(CO)[C@]3([H])CC[C@@]21C)C)C(=O)O |&1:1,4,11,16,18,21,23,27,31,r|
LogP 7.410 (est)

Safety Data

Hazard Codes  Xi
Risk Statements 
Safety Statements 
WGK Germany  3
HS Code  29181990
Storage Class 11 - Combustible Solids
Hazard Classifications Acute Tox. 4 Oral

Hazard Information

Material Safety Data Sheet(MSDS)

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