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Chemical structure of Mono(5-carboxy-2-ethylpentyl) phthalate-d4

GC70697

Mono(5-carboxy-2-ethylpentyl) phthalate-d4

Also known as 2-(5-carboxy-2-ethylpentoxy)carbonyl-3,4,5,6-tetradeuteriobenzoic acid

Mono(5-carboxy-2-ethylpentyl) phthalate-d4 (MECPP-d4) is a deuterium labeled Mono(5-carboxy-2-ethylpentyl) phthalate

ChemicalCAS866864-06-4MW312.35FormulaC16H16D4O6
CAS number
866864-06-4
Molecular weight
312.35
Formula
C16H16D4O6
InChIKey
XFGRNAPKLGXDGF-KNIGXJNHSA-N
Catalogue number
GC70697
Brand
GLPBIO
Computed properties PubChem CID 71750783 · XLogP 2.7 · TPSA 101 Ų · H-bond donors 2
XLogP
2.7
TPSA
101 Ų
H-bond donors
2
H-bond acceptors
6
Rotatable bonds
10
Heavy atoms
22

SMILES [2H]C1=C(C(=C(C(=C1[2H])C(=O)O)C(=O)OCC(CC)CCCC(=O)O)[2H])[2H]

Computed descriptors from PubChem (CID 71750783), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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