CAS 472-61-7 Algae Haematococcus pluvialis - Materials / Alfa Chemistry

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Organic Light-Emitting Diode (OLED) Materials

Algae Haematococcus pluvialis

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Catalog Number

ACM472617

Product Name

Algae Haematococcus pluvialis

Structure

CAS

472-61-7

Category

Organic Light-Emitting Diode (OLED) Materials

Description

Solid

IUPAC Name

(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

Molecular Weight

596.8g/mol

Molecular Formula

C40H52O4

Canonical SMILES

CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C

InChI

InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1

InChI Key

MQZIGYBFDRPAKN-UWFIBFSHSA-N

Melting Point

182-183 °C;182.5°C

Solubility

In water, 7.9X10-10 mg/L at 25 °C (est)

Appearance

Dark red powder

Color/Form

Needles from acetone/light petroleum

Complexity

1340

Covalently-Bonded Unit Count

EC Number

207-451-4;231-424-6

Exact Mass

596.38656g/mol

Formal Charge

Heavy Atom Count

Log P

log Kow = 13.27 (est)

MeSH Entry Terms

astaxanthin;astaxanthine;E-astaxanthin

Monoisotopic Mass

596.38656g/mol

Other Experimental

Reported as shiny purple platelets with gold luster from pyridine; MP: 216 °C; readily soluble in pyridine;Stout, blue-black needles, MP 203-205 °C (vac) /Diacetate/;Henry's Law constant = 1.1x10-4 atm-cu cm/mol at 25 °C (est);Hydroxyl radical reaction rate constant = 7.2X10-10 cu-cm/molec-sec at 25 °C (est)

Rotatable Bond Count

UNII

8XPW32PR7I

XLogP3

10.3

MSDS

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COA

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Spec Sheet

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