Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018229

Phytochemical name: Phthalic acid, isobutyl nonyl ester

Synonymous chemical names:
Phthalic acid, isobutyl nonyl ester

External chemical identifiers:
CID:CID_6423814

---

Chemical structure information

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

InChI:
InChI=1S/C21H32O4/c1-4-5-6-7-8-9-12-15-24-20(22)18-13-10-11-14-19(18)21(23)25-16-17(2)3/h10-11,13-14,17H,4-9,12,15-16H2,1-3H3

InChIKey:
BCGLXIYUPZEWTA-UHFFFAOYSA-N

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

Functional groups:
cC(=O)OC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

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: -0.146

---

Chemical structure download