Summary

IMPPAT Phytochemical identifier: IMPHY016550

Phytochemical name: Butyl isobutyl phthalate

Synonymous chemical names:
butyl isobutyl phthalate

External chemical identifiers:
CID:28813, ChEMBL:CHEMBL4071043, ZINC:ZINC000002017478, FDASRS:ZFJ3BJ8E4K, SureChEMBL:SCHEMBL11996440, MolPort-006-122-381

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Chemical structure information

SMILES:
CCCCOC(=O)c1ccccc1C(=O)OCC(C)C

InChI:
InChI=1S/C16H22O4/c1-4-5-10-19-15(17)13-8-6-7-9-14(13)16(18)20-11-12(2)3/h6-9,12H,4-5,10-11H2,1-3H3

InChIKey:
UVIVWIFUPKGWGF-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=O)cccccc6C=O)OCCC)C

Functional groups:
cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Shikimic acids and derivatives, Simple phenolic acids

NP-Likeness score: -0.31

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Chemical structure download