Mono(2-ethylhexyl) adipate

Synonyms: Mono(2-ethylhexyl) adipate, "2-Ethylhexyl hydrogen adipate", "Mono(2-ethylhexyl)adipate", "Hexanedioic acid, mono(2-ethylhexyl) ester", "2-ethylhexyl adipate", "5-((2-ethylhexyloxy)carbonyl)pentanoic acid", "Mono-2-ethylhexyl adipate", "6-(2-ethylhexoxy)-6-oxohexanoic acid", "Hexanedioic acid,1-(2-ethylhexyl) ester", "Hexanedioic acid, mono(2-ethylhexyl)ester", "hexanedioic acid mono(2-ethylhexyl) ester"

Source: Mono(2-ethylhexyl) adipate is a metabolite in the breakdown of the plasticizer di-2-ethylhexyl adipate.

Identifiers:

IUPAC Name: 6-(2-ethylhexoxy)-6-oxohexanoic acid
CAS Number: n/a
PubChem ID: 20342
InChiKey: MBGYSHXGENGTBP-UHFFFAOYSA-N
Canonical SMILES: CCCCC(CC)COC(=O)CCCCC(=O)O

Structural Properties:

Molecular Formula: C₁₄H₂₆O₄
Molecular Weight: 258,350

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 4
Number of atoms different from hydrogen: 18

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Evidence Supporting This Chemical as an Emerging Contaminant

Alves, A., Giovanoulis, G., Nilsson, U., Erratico, C., Lucattini, L., Haug, L. S., ... & Magner, J. (2017). Case study on screening emerging pollutants in urine and nails. Environmental science & technology, 51(7), 4046-4053.

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2D-structure

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