Summary

IMPPAT Phytochemical identifier: IMPHY014111

Phytochemical name: Phthalic acid, butyl isohexyl ester

Synonymous chemical names:
butyl isohexyl phthalate

External chemical identifiers:
CID:6423865, SureChEMBL:SCHEMBL1681510

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Chemical structure information

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

InChI:
InChI=1S/C18H26O4/c1-4-5-12-21-17(19)15-10-6-7-11-16(15)18(20)22-13-8-9-14(2)3/h6-7,10-11,14H,4-5,8-9,12-13H2,1-3H3

InChIKey:
MTYBJKMGPVGKGM-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=O)cccccc6C=O)OCCCCC)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: -0.013

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Chemical structure download