CAS 476-66-4 Ellagic acid, 96% - Materials / Alfa Chemistry

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Ellagic acid, 96%

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Catalog Number

ACM476664-1

CAS Number

476-66-4

Product Name

Ellagic acid, 96%

Structure

Category

Monomers

Description

Ellagic acid appears as cream-colored needles (from pyridine) or yellow powder. Odorless. (NTP, 1992);Solid

IUPAC Name

6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

Molecular Weight

302.19g/mol

Molecular Formula

C14H6O8

Canonical SMILES

C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O

InChI

InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H

InChI Key

AFSDNFLWKVMVRB-UHFFFAOYSA-N

Melting Point

greater than 680 °F (NTP, 1992);Greater than 360°C;>360 °C;>360°C

Density

1.667 at 64 °F (NTP, 1992)

Solubility

less than 1 mg/mL at 70° F (NTP, 1992);Slightly soluble in alcohol or water;Slightly soluble in alcohol; soluble in alkalies, in pyridine. Practically insoluble in ether;In water, 1.96X10+5 mg/L at 25 °C (est)

Color/Form

Cream colored needles from pyridine

Complexity

475

Covalently-Bonded Unit Count

EC Number

207-508-3

Exact Mass

302.006267g/mol

Formal Charge

Heavy Atom Count

Log P

log Kow = -2.05 (est)

MeSH Entry Terms

Acid, Benzoaric;Acid, Ellagic;Benzoaric Acid;Ellagic Acid

Monoisotopic Mass

302.006267g/mol

NSC Number

758198;656272;407286

Other Experimental

Needles from acetic anhydride, mp 340 °C /Tetraacetate/;mp: >300 °C /Hydrate, technical grade/;Hydroxyl radical reaction rate constant = 1.48X10-11 cu cm/molec-sec at 25 °C (est)

Rotatable Bond Count

UNII

19YRN3ZS9P

Vapor Pressure

2.81X10-15 mm Hg at 25 °C (est)

XLogP3

1.1

MSDS

Download MSDS

COA

Download COA

Spec Sheet