465-92-9

Name MARRUBIIN
CAS 465-92-9
Molecular Formula C20H28O4
MDL Number MFCD00075701
Molecular Weight 332.43
MOL File 465-92-9.mol
show more

Chemical Properties

Melting point  159-162°C
alpha  D20 +35.8° (c = 3.1 in chloroform); D24 +45° (acetone)
Boiling point  297-299 °C(Press: 15 Torr)
density  1.152±0.06 g/cm3 (20 ºC 760 Torr)
storage temp.  4°C, protect from light
solubility  DMSO: 100 mg/mL (300.82 mM)
form  A solid
pka 14.66±0.70(Predicted)
color  White to off-white
biological source plant
Optical Rotation +35.820 (c 3.1, CHCl3)
Major Application metabolomics
vitamins, nutraceuticals, and natural products
InChI 1S/C20H28O4/c1-13-11-15-16-18(2,17(21)24-15)7-4-8-19(16,3)20(13,22)9-5-14-6-10-23-12-14/h6,10,12-13,15-16,22H,4-5,7-9,11H2,1-3H3/t13-,15-,16+,18+,19+,20-/m1/s1
InChIKey HQLLRHCTVDVUJB-OBHOOXMTSA-N
SMILES [o]1cc(cc1)CC[C@@]2([C@@]3([C@H]4[C@H](OC(=O)[C@]4(CCC3)C)C[C@H]2C)C)O
LogP 3.400 (est)

Safety Data

Risk Statements 
Safety Statements 
RIDADR  2811
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

Hazard Information

Supplier

Related Products

Send Inquriy