Summary

IMPPAT Phytochemical identifier: IMPHY017287

Phytochemical name: Butyl isodecyl phthalate

Synonymous chemical names:
1,2-benzenedicarboxylic acid,butyl 8-methylnonyl ester

External chemical identifiers:
CID:39180, ZINC:ZINC000004683299, SureChEMBL:SCHEMBL216464

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Chemical structure information

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

InChI:
InChI=1S/C22H34O4/c1-4-5-16-25-21(23)19-14-10-11-15-20(19)22(24)26-17-12-8-6-7-9-13-18(2)3/h10-11,14-15,18H,4-9,12-13,16-17H2,1-3H3

InChIKey:
IOVNHINTOHPELQ-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=O)cccccc6C=O)OCCCCCCCCC)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: 0.022

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Chemical structure download