2,2,4-trimethyl-1,3-pentanediol diisobutyrate

Synonyms: "2,2,4-trimethyl-1,3-pentanediol diisobutyrate", "2,2,4-trimethylpentane-1,3-diyl bis(2-methylpropanoate)", "TXIB", "propanoic acid, 2-methyl-, 2,2-dimethyl-1-(1-methylethyl)-1,3-propanediyl ester", "2,2,4-trimethylpentanediol-1,3-diisobutyrate", "isobutyric acid, 1-isopropyl-2,2-dimethyltrimethylene ester", "1-isopropyl-2,2-dimethyltrimethylene diisobutyrate", "2,2,4-trimethyl-1,3-pentanediol ester".

Source: 2,2,4-trimethyl-1,3-pentanediol diisobutyrate is a plastic additive.

Identifiers:

IUPAC Name: [2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate
CAS Number: 6846-50-0
PubChem ID: 23284
InChiKey: OMVSWZDEEGIJJI-UHFFFAOYSA-N
Canonical SMILES: CC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)C(C)C

Structural Properties:

Molecular Formula: C₁₆H₃₀O₄
Molecular Weight: 286.412

Pharmacophore Features:

Number of bond donors: 0
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

Satoh K, Nonaka R, Ohyama KI, Nagai F, Ogata A, Iida M. 2008. Endocrine disruptive effects of chemicals eluted from nitrite-butadiene rubber gloves using reporter gene assay systems. Biol Pharm Bull 31(3):375-379. DOI: 10.1248/bpb.31.375. URL: https://www.jstage.jst.go.jp/article/bpb/31/3/31_3_375/_article.