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Z,Z-Dienestrol-[d6]

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General Information
Catalog: BLP-012145
CAS: 91297-99-3
Molecular Formula: C18H12D6O2
Molecular Weight: 272.37

Chemical Structure

Description	Z,Z-Dienestrol-[d6] is a labelled metabolite of Diethylstilbestrol.
Synonyms	3,4-Bis(4-hydroxyphenyl)-2,4-hexadiene-d6; β-Dienestrol-d6; Z,Z-Dienestrol D6
IUPAC Name	2,6-dideuterio-4-[(2Z,4Z)-2,5-dideuterio-4-(3,5-dideuterio-4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol
Related CAS	35495-11-5 (unlabelled)
Isomeric SMILES	[2H]C1=CC(=CC(=C1O)[2H])/C(=C(/C)\[2H])/C(=C(\C)/[2H])/C2=CC(=C(C(=C2)[2H])O)[2H]
Canonical SMILES	CC=C(C1=CC=C(C=C1)O)C(=CC)C2=CC=C(C=C2)O
InChI	InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3/b17-3-,18-4-/i3D,4D,9D,10D,11D,12D
InChI Key	NFDFQCUYFHCNBW-QNQXKPHDSA-N
Boiling Point	395.4±22.0 °C at 760 mmHg
Melting Point	181-186°C
Density	1.1±0.1 g/cm3
Solubility	Soluble in DMSO, Methanol
Appearance	Off-white to Light Orange Solid
Application	A labelled metabolite of Diethylstilbestrol.
Storage	Store at -20°C