Summary

IMPPAT Phytochemical identifier: IMPHY013830

Phytochemical name: Octyl hydrogen phthalate

Synonymous chemical names:
monooctylphthalate

External chemical identifiers:
CID:79362, ChEBI:132583, ZINC:ZINC000001680016, FDASRS:9KSH93UAM4, SureChEMBL:SCHEMBL149076

---

Chemical structure information

SMILES:
CCCCCCCCOC(=O)c1ccccc1C(=O)O

InChI:
InChI=1S/C16H22O4/c1-2-3-4-5-6-9-12-20-16(19)14-11-8-7-10-13(14)15(17)18/h7-8,10-11H,2-6,9,12H2,1H3,(H,17,18)

InChIKey:
PKIYFBICNICNGJ-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCOC=O)cccccc6C=O)O

Functional groups:
cC(=O)O, 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: -0.014

---

Chemical structure download