Summary

IMPPAT Phytochemical identifier: IMPHY015894

Phytochemical name: Phthalic acid, decyl isobutyl ester

Synonymous chemical names:
phthalic acid, decyl isobutyl ester

External chemical identifiers:
CID:6423493, SureChEMBL:SCHEMBL6400438

---

Chemical structure information

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

InChI:
InChI=1S/C22H34O4/c1-4-5-6-7-8-9-10-13-16-25-21(23)19-14-11-12-15-20(19)22(24)26-17-18(2)3/h11-12,14-15,18H,4-10,13,16-17H2,1-3H3

InChIKey:
WSRIYTPJPRYTKK-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCOC=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: -0.141

---

Chemical structure download