isopentyl 4-hydroxybenzoate

Synonyms: "isopentyl 4-hydroxybenzoate", "isoamyl 4-Hydroxybenzoate", "4-hydroxybenzoic acid isoamyl ester", "isoamyl p-hydroxybenzoate", "isoamylparaben", "isoamyl paraben", "p-hydroxybenzoic acid isoamyl ester", "isoamyl4-Hydroxybenzoate", "iso-amyl-4-hydroxybenzoate", "3-methylbutyl 4-hydroxybenzoate".

Source: Isoamyl p-hydroxybenzoate is used as internal standard.

Identifiers:

IUPAC Name: 3-methylbutyl 4-hydroxybenzoate
CAS Number: 6521-30-8
PubChem ID: 81009
InChiKey: KSHVDKDQYBNSAN-UHFFFAOYSA-N
Canonical SMILES: CC(C)CCOC(=O)C1=CC=C(C=C1)O

Structural Properties:

Molecular Formula: C₁₂H₁₆O₃
Molecular Weight: 208.257

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 3
Number of atoms different from hydrogen: 15

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3D structure (.sdf)
3D structure (.mol2)
3D structure (.pdb)
3D structure (.pdbqt)

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Evidence Supporting This Chemical as an Endocrine Disruptor
TEDX List of Potential Endocrine Disruptors

Schultz TW, Sinks GD, Cronin MTD. 2000. Effect of substituent size and dimensionality on potency of phenolic xenoestrogens evaluated with a recombinant yeast assay. Environ Toxicol Chem 19(11):2637-2642. DOI: 10.1002/etc.5620191104. URL: http://onlinelibrary.wiley.com/doi/10.1002/etc.5620191104/abstract.