mono(1-methylheptyl) phthalate

Synonyms: "2-octan-2-yloxycarbonylbenzoic acid", "mono(1-methylheptyl) phthalate", "DL-2-octyl phthalate", "1,2-benzenedicarboxylic acid,mono(1-methylheptyl) ester", "(1)-2-Octyl hydrogen phthalate".

Source: mono(1-methylheptyl) phthalate is a metabolite of di-phthalate esters, which are used as plasticizers.

Identifiers:

IUPAC Name: 2-octan-2-yloxycarbonylbenzoic acid
CAS Number: 68296-97-9
PubChem ID: 109265
InChiKey: DUJBEEUYBSLMGM-UHFFFAOYSA-N
Canonical SMILES: CCCCCCC(C)OC(=O)C1=CC=CC=C1C(=O)O

Structural Properties:

Molecular Formula: C₁₆H₂₂O₄
Molecular Weight: 278.348

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 4
Number of atoms different from hydrogen: 20

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

Lampen A, Zimnik S, Nau H. 2003. Teratogenic phthalate esters and metabolites activate the nuclear receptors PPARs and induce differentiation of F9 cells. Toxicol Appl Pharmacol 188(1):14-23. DOI: 10.1016/S0041-008X(03)00014-0. URL: https://www.sciencedirect.com/science/article/pii/S0041008X03000140.