Iso-Butyl paraben

Synonyms: "Isobutyl 4-hydroxybenzoate","Isobutylparaben", "Isobutyl p-hydroxybenzoate", "2-Methylpropyl 4-hydroxybenzoate", "isobutyl paraben", "Isobutyl-4-hydroxybenzoate", "Isobutyl parahydroxybenzoate", "4-Hydroxybenzoic Acid Isobutyl Ester", "Benzoic acid, 4-hydroxy-, 2-methylpropyl ester", "p-Oxybenzoesaureisobutylester", "p-Hydroxybenzoic acid isobutyl ester"

Source: Iso-Butyl paraben is a paraben preservative, which is used in cosmetics and personal are products.

Identifiers:

IUPAC Name: 2-methylpropyl 4-hydroxybenzoate
CAS Number: 03/02/4247
PubChem ID: 20240
InChiKey: XPJVKCRENWUEJH-UHFFFAOYSA-N
Canonical SMILES: CC(C)COC(=O)C1=CC=C(C=C1)O

Structural Properties:

Molecular Formula: C₁₁H₁₄O₃
Molecular Weight: 194.23

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 3
Number of atoms different from hydrogen: 14

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Evidence Supporting This Chemical as an Emerging Contaminant

Cesen, M., Heath, D., Krivec, M., Kosmrlj, J., Kosjek, T., & Heath, E. (2018). Seasonal and spatial variations in the occurrence, mass loadings and removal of compounds of emerging concern in the Slovene aqueous environment and environmental risk assessment. Environmental pollution, 242, 143-154.

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