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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Evidence Supporting This Chemical as an Endocrine Disruptor
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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.

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