Octylphenol

Synonyms: Octylphenol, "o-Octylphenol", "2-octylphenol", "o-octyl-Phenol"

Source: Octylphenol is used in the production of para-tert-octylphenol based resins, which are used as tackifiers in tyre manufacture and also used for metals to rubber bonding applications in the technical rubber goods manufacture. It is also reported that octylphenol is present as an impurity in commercial grade nonylphenol.

Identifiers:

IUPAC Name: 2-octylphenol
CAS Number: 949-13-3
PubChem ID: 13700
InChiKey: DUIOKRXOKLLURE-UHFFFAOYSA-N
Canonical SMILES: CCCCCCCCC1=CC=CC=C1O

Structural Properties:

Molecular Formula: C₁₄H₂₂O
Molecular Weight: 206,320

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 1
Number of atoms different from hydrogen: 15

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Evidence Supporting This Chemical as an Emerging Contaminant

Banjac, Z., Ginebreda, A., Kuzmanovic, M., Marc?, R., Nadal, M., Riera, J. M., & Barcel?, D. (2015). Emission factor estimation of ca. 160 emerging organic microcontaminants by inverse modeling in a Mediterranean river basin (Llobregat, NE Spain). Science of the Total Environment, 520, 241-252.

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