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Monobutyl Phthalate-[d4]

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General Information
Catalog: BLP-011958
CAS: 478954-81-3
Molecular Formula: C12H10D4O4
Molecular Weight: 226.26

Chemical Structure

Synonyms	Monobutyl Phthalate D4; 2-(Butoxycarbonyl)(2H4)benzoic acid
IUPAC Name	2-butoxycarbonyl-3,4,5,6-tetradeuteriobenzoic acid
Related CAS	131-70-4 (unlabelled)
Isomeric SMILES	[2H]C1=C(C(=C(C(=C1[2H])C(=O)O)C(=O)OCCCC)[2H])[2H]
Canonical SMILES	CCCCOC(=O)C1=CC=CC=C1C(=O)O
InChI	InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)/i4D,5D,6D,7D
InChI Key	YZBOVSFWWNVKRJ-UGWFXTGHSA-N
Boiling Point	363.5±25.0 °C at 760 mmHg
Melting Point	72-74°C
Purity	99% atom D
Density	1.2±0.1 g/cm3
Solubility	Soluble in Chloroform, Ethyl Acetate
Appearance	White to Off-white Solid
Application	Labelled Di-n-butylphthalate (DBP) metabolite.
Storage	Store at -20°C