mono-sec-butyl phthalate

Synonyms: "2-[(butan-2-yloxy)carbonyl]benzoic acid", "phthalic acid, mono-sec-butyl ester", "1,2-benzenedicarboxylic acid, mono(1-methylpropyl) ester"

Source: mono-sec-butyl phthalate is a metabolite of butyl benzyl phthalate, which is mostly used as a plasticizer for PVC.

Identifiers:

IUPAC Name: 2-butan-2-yloxycarbonylbenzoic acid
CAS Number: 53623-59-9
PubChem ID: 97701
InChiKey: USZVTXIEQADBGH-UHFFFAOYSA-N
Canonical SMILES: CCC(C)OC(=O)C1=CC=CC=C1C(=O)O

Structural Properties:

Molecular Formula: C₁₂H₁₄O₄
Molecular Weight: 222.237

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 3
Number of atoms different from hydrogen: 16

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2D structure (.sdf)
3D structure (.sdf)
3D structure (.mol2)
3D structure (.pdb)
3D structure (.pdbqt)

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