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Monoethyl Phthalate-[d4]

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General Information
Catalog: BLP-011960
CAS: 1219806-03-7
Molecular Formula: C10H6D4O4
Molecular Weight: 198.21

Chemical Structure

Synonyms	Monoethyl Phthalate D4; 2-(Ethoxycarbonyl)(2H4)benzoic acid
IUPAC Name	2,3,4,5-tetradeuterio-6-ethoxycarbonylbenzoic acid
Related CAS	2306-33-4 (unlabelled)
Isomeric SMILES	[2H]C1=C(C(=C(C(=C1[2H])C(=O)O)C(=O)OCC)[2H])[2H]
Canonical SMILES	CCOC(=O)C1=CC=CC=C1C(=O)O
InChI	InChI=1S/C10H10O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h3-6H,2H2,1H3,(H,11,12)/i3D,4D,5D,6D
InChI Key	YWWHKOHZGJFMIE-LNFUJOGGSA-N
Boiling Point	339.6±25.0 °C at 760 mmHg
Melting Point	46-48°C
Purity	98% atom D
Density	1.2±0.1 g/cm3
Solubility	Soluble in DMSO, Methanol
Appearance	White to Yellow Oil to Low-Melting Solid
Application	Labelled Phthalate metabolite.
Storage	Store at -20°C