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rac Mono(2-ethyl-5-oxohexyl) Phthalate-[d4]

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General Information
Catalog: BLP-004022
CAS: 679789-44-7
Molecular Formula: C16H16D4O5
Molecular Weight: 296.35

Chemical Structure

Description	Rac Mono(2-ethyl-5-oxohexyl) Phthalate-[d4] is the labelled metabolite of Phthalate.
Synonyms	1,2-Benzene-3,4,5,6-d4Mono(2-ethyl-5-oxohexyl) Ester; 2-{[(2-ethyl-5-oxohexyl)oxy]carbonyl}(D4)benzoic acid
IUPAC Name	2,3,4,5-tetradeuterio-6-(2-ethyl-5-oxohexoxy)carbonylbenzoic acid
Related CAS	40321-98-0 (unlabelled)
Isomeric SMILES	[2H]C1=C(C(=C(C(=C1[2H])C(=O)O)C(=O)OCC(CC)CCC(=O)C)[2H])[2H]
Canonical SMILES	CCC(CCC(=O)C)COC(=O)C1=CC=CC=C1C(=O)O
InChI	InChI=1S/C16H20O5/c1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-7,12H,3,8-10H2,1-2H3,(H,18,19)/i4D,5D,6D,7D
InChI Key	HCWNFKHKKHNSSL-UGWFXTGHSA-N
Purity	>98%
Solubility	Soluble in Chloroform (Slightly), Methanol (Slightly)
Appearance	Clear Colorless to Yellow Sticky Oil
Storage	Store at-20°C