3-tert-butylphenol

Synonyms: "m-tert-butylphenol", "3-t-butylphenol", "3-(tert-butyl)phenol", "3-tert-butyl-phenol", "3-tertbutylphenol", "meta-tert-butylphenol", "3-tert-butyl phenol".

Source: 3-tert-butylphenol is an alkylphenol that has been detected in various environmental media. This compound is used as intermediate in the production of fragrances and cosmetic products.

Identifiers:

IUPAC Name: 3-tert-butylphenol
CAS Number: 585-34-2
PubChem ID: 11450
InChiKey: CYEKUDPFXBLGHH-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)C1=CC(=CC=C1)O

Structural Properties:

Molecular Formula: C₁₀H₁₄O
Molecular Weight: 150.221

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 1
Number of atoms different from hydrogen: 11

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3D structure (.sdf)
3D structure (.mol2)
3D structure (.pdb)
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Evidence Supporting This Chemical as an Endocrine Disruptor
TEDX List of Potential Endocrine Disruptors

Tollefsen KE, Eikvar S, Finne EF, Fogelberg O, Gregersen IK. 2008. Estrogenicity of alkylphenols and alkylated non-phenolics in a rainbow trout (Oncorhynchus mykiss) primary hepatocyte culture. Ecotoxicol Environ Saf 71(2):370-383. DOI: 10.1016/j.ecoenv.2007.10.006. URL: https://www.sciencedirect.com/science/article/pii/S0147651307002400?via%3Dihub.