Esculin

Catalog	BBC531759
CAS	531-75-9
Structure
Synonyms	6,7-Dihydrocoumarin-6-glucoside
IUPAC Name	7-Hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Molecular Weight	340.28
Molecular Formula	C15H16O9
Canonical SMILES	C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O
InChI	InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
InChI Key	XHCADAYNFIFUHF-TVKJYDDYSA-N
Boiling Point	396.1 °C
Melting Point	203 °C
Flash Point	15 °C
Purity	98%
Density	0.791 g/mL at 20 °C
Solubility	Moderately soluble in water
Appearance	Clear liquid
Storage	2-8 °C
Active Content	95%
pKa	7.00±0.20(Predicted)