Calcifediol

About This Item

Molecular Formula	C₂₇H₄₆O₃
CAS Number	63283-36-3

FC-0820542

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Properties

Chemical Identifiers

IUPAC Name	(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;hydrate
SMILES	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C.O
InChI Key	WRLFSJXJGJBFJQ-WPUCQFJDSA-N
InChI	InChI=1S/C27H44O2.H2O/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29;/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3;1H2/b21-11+,22-12-;/t20-,23+,24-,25+,27-;/m1./s1

Physical Properties

Boiling Point	529.2ºC at 760 mmHg
Flash Point	221.4ºC

Safety Information

Hazard Class

Danger

Flash Point

221.4ºC

Please refer to the Safety Data Sheet (SDS) for complete handling, storage, and disposal instructions. Follow all applicable regulations when working with this chemical reagent.