Bis(2-propylheptyl)phthalate

CAS 53306-54-0  ·  C28H46O4  ·  MW 446.7 g/mol

Loading molecule...
3D model Bis(2-propylheptyl)phthalate, CAS 53306-54-0, molecular formula C28H46O4, molar mass 446.7 g/mol
About Bis(2-propylheptyl)phthalate

Bis(2-propylheptyl)phthalate is a chemical compound registered under number CAS 53306-54-0, with the molecular formula C28H46O4, and a molar mass of 446.7 g/mol.

The molecule contains 78 atoms connected by 78 chemical bonds. The full systematic IUPAC name of this compound is bis(2-propylheptyl) 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 = 9.6 (positive value, a lipophilic compound), polar surface area PSA = 52.6 Ų, 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 formulaC28H46O4
Molar mass446.7 g/mol
IUPACbis(2-propylheptyl) benzene-1,2-dicarboxylate
SMILESCCCCCC(CCC)COC(=O)C1=CC=CC=C1C(=O)OCC(CCC)CCCCC
InChIKeyMTYUOIVEVPTXFX-UHFFFAOYSA-N
logP (XLogP3)9.6
PSA52.6 Ų
HBD / HBA0 / 4
PubChem CIDCID 92344 ↗
Scientific literature

Related literature

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

Filters:Export:📄 BibTeX📑 RIS📋 EndNote🔧 CSL-JSON

📈 Publication timeline (number of articles: 2)

2004: number of articles 120042012: number of articles 12012

Bar height = number of articles in a given year. Hover over a bar to see details.

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

Synonyms
bis(2-propylheptyl)phthalate · di(2-propylheptyl)phthalate · RefChem:411099 · di-(2-propylheptyl)phthalate · Bis(2-propylheptyl) phthalate · 53306-54-0 · Di-2-propylheptyl Phthalate · bis(2-propylheptyl) benzene-1,2-dicarboxylate · 1,2-Benzenedicarboxylic acid, bis(2-propylheptyl) ester · Bis-(2-propylheptyl) phthalate · Phthalic acid, bis-2-propylheptyl ester · NSC 17071 · di(2-propylheptyl) phthalate · EINECS 258-469-4 · Phthalic Acid Bis(2-propylheptyl)ester
Data sources
Related molecules
📜 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.

2 stereo element(s) undefined in the source record (2 stereocentre(s), 0 double-bond E/Z) were assigned arbitrarily; the model shows one stereoisomer only, which may not be the naturally occurring or commercial form.

Methods and references
  1. RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
  2. 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
  3. 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
  4. 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
  5. 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
  6. 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
  7. 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/92344
  8. 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)
Bis(2-propylheptyl)phthalate (CAS 53306-54-0), C28H46O4 - 3D ball-and-stick molecular model, engraved element symbols (C H O), MolGod STL previewDownload image

MG-STL-53306-54-0-ENGRAVED · 895,472 △ · 43 MB · SHA-256 55b2fa13f9dcc674

Download 3D model · ENGRAVED · C H O

Bis(2-propylheptyl)phthalate (CAS 53306-54-0), C28H46O4 - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-53306-54-0-NORMAL · 32,928 △ · 2 MB · SHA-256 1b6075ed4a5876ab

Download 3D model

Model
Bis(2-propylheptyl)phthalate · 53306-54-0
InChIKey
MTYUOIVEVPTXFX-UHFFFAOYSA-N
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — Bis(2-propylheptyl)phthalate (CAS 53306-54-0)
License & provenance record
Bis(2-propylheptyl)phthalate (CAS 53306-54-0) →
MolGod molecule record
Bis(2-propylheptyl)phthalate →
Source data
PubChem CID 92344 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
1b6075ed4a5876ab9cd5e1661637f3484787240a4a9ed0ce95b52289386ae79b
MD5 (STL)
b7b295c8acc8dfbfdf780e115493cd95
Model identifier
MG-STL-53306-54-0
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

This license applies to the MolGod-created STL mesh, not automatically to third-party source material.

—