Di-N-Octyl Phthalate

CAS 117-84-0 · C₂₄H₃₈O₄ · MW 390.6 g/mol

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2D structure

About Di-N-Octyl Phthalate

Di-N-Octyl Phthalate is a chemical compound registered under number CAS 117-84-0, with the molecular formula C₂₄H₃₈O₄, and a molar mass of 390.6 g/mol.

The molecule contains 66 atoms connected by 66 chemical bonds. The full systematic IUPAC name of this compound is dioctyl benzene-1,2-dicarboxylate. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.

In terms of physicochemical properties, the partition coefficient logP = 9.1 (positive value, a lipophilic compound), polar surface area PSA = 52.6 Å², 0 donors and 4 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.

Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The widget above may be used for educational, research and commercial purposes.

Physicochemical properties

Molecular formula	C₂₄H₃₈O₄
Molar mass	390.6 g/mol
IUPAC	dioctyl benzene-1,2-dicarboxylate
SMILES	`CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC`
InChIKey	`MQIUGAXCHLFZKX-UHFFFAOYSA-N`
logP (XLogP3)	9.1
PSA	52.6 Å²
HBD / HBA	0 / 4
PubChem CID	CID 8346 ↗

GHS safety

Signal word: Danger

GHS07

GHS08

H361 — Suspected of damaging fertility or the unborn child

H320 — Causes eye irritation

H335 — May cause respiratory irritation

H313 — H313

H317 — May cause an allergic skin reaction

H334 — May cause allergy or asthma symptoms or breathing difficulties if inhaled

H413 — May cause long lasting harmful effects to aquatic life

Scientific literature

Related literature

1 articles · 0 open access · Sources: PubMed, OpenAlex, Semantic Scholar

DI-n-OCTYL PHTHALATE.

(2007)

$ PaywallDOI ↗PDF ↗

Data from PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary generated by Semantic Scholar TLDR. Articles marked with require paid access.

Synonyms

Dioctyl phthalate · DI-N-OCTYL PHTHALATE · 117-84-0 · Dinopol NOP · DNOP · Vinicizer 85 · n-Octyl phthalate · Celluflex DOP · Phthalic acid, dioctyl ester · Bis(n-octyl) phthalate · Dioctyl 1,2-benzenedicarboxylate · Px-138 · Dioctyl o-benzenedicarboxylate · 1,2-Benzenedicarboxylic acid, dioctyl ester · N-Dioctyl phthalate

Data sources

📊 PubChem CID 8346 — NIH
🔬 NIST WebBook — spectroscopy
🌐 Wikidata
💊 ChEMBL — bioactivity

Related molecules

1,3,5-tris(oxiranylmethyl)-1,3,5-triazine-2,4,6(1H,3H,5H)-trione (CAS 2451-62-9) CAS 2451-62-9 · C12H15N3O6 Chlorophacinone (CAS 3691-35-8) CAS 3691-35-8 · C23H15ClO3 Ammonia, anhydrous (CAS 7664-41-7) CAS 7664-41-7 · H3N Quinolin-8-ol (CAS 148-24-3) CAS 148-24-3 · C9H7NO Perfluorooctane sulfonic acid (CAS 1763-23-1) CAS 1763-23-1 · C8HF17O3S Toluene (CAS 108-88-3) CAS 108-88-3 · C7H8

📜 License & provenancePREDICTED MODEL · NOT VERIFIEDMolGod_License_1

PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 conformer generation, MMFF94 force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

Methods and references

RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/8346
Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)

ENGRAVEDNORMAL

di-N-Octyl Phthalate (CAS 117-84-0), C24H38O4 - 3D ball-and-stick molecular model, engraved element symbols (C H O), MolGod STL preview

MG-STL-117-84-0-ENGRAVED · 757,822 △ · 36 MB · SHA-256 b85ca93939cb6674

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di-N-Octyl Phthalate (CAS 117-84-0), C24H38O4 - 3D ball-and-stick molecular model, MolGod STL preview

MG-STL-117-84-0-NORMAL · 27,936 △ · 1 MB · SHA-256 76e9059aee2612dd

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Model: di-N-Octyl Phthalate · 117-84-0
InChIKey: MQIUGAXCHLFZKX-UHFFFAOYSA-N
License: CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution: MolGod Scientific — di-N-Octyl Phthalate (CAS 117-84-0)
License & provenance record: di-N-Octyl Phthalate (CAS 117-84-0) →
MolGod molecule record: di-N-Octyl Phthalate →
Source data: PubChem CID 8346 ↗
Model information: STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL): 76e9059aee2612dddaedcf5d1a88a129ded2b84cb44f203c0fcac222a2e69011
MD5 (STL): 200c4f8feb683466895d8b76eb2d8f81
Model identifier: MG-STL-117-84-0
Transformation: MolGod Scientific ball-and-stick mesh
Changes: PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons: not published yet

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