Acetyl Tributyl Citrate

CAS 77-90-7  ·  C20H34O8  ·  MW 402.5 g/mol

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3D model Acetyl Tributyl Citrate, CAS 77-90-7, molecular formula C20H34O8, molar mass 402.5 g/mol
About Acetyl Tributyl Citrate

Acetyl Tributyl Citrate is a chemical compound registered under number CAS 77-90-7, with the molecular formula C20H34O8, and a molar mass of 402.5 g/mol.

The molecule contains 62 atoms connected by 61 chemical bonds. The full systematic IUPAC name of this compound is tributyl 2-acetyloxypropane-1,2,3-tricarboxylate. 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 = 3.3 (positive value, a lipophilic compound), polar surface area PSA = 105 Ų, 0 donors and 8 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 formulaC20H34O8
Molar mass402.5 g/mol
IUPACtributyl 2-acetyloxypropane-1,2,3-tricarboxylate
SMILESCCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C
InChIKeyQZCLKYGREBVARF-UHFFFAOYSA-N
logP (XLogP3)3.3
PSA105 Ų
HBD / HBA0 / 8
PubChem CIDCID 6505 ↗
Scientific literature

Related literature

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

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📈 Publication timeline (number of articles: 8)

1982: number of articles 119822002: number of articles 12017: number of articles 120172023: number of articles 32024: number of articles 22024

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
ACETYL TRIBUTYL CITRATE · 77-90-7 · tributyl 2-acetoxypropane-1,2,3-tricarboxylate · Acetyltributyl citrate · Tributyl acetylcitrate · Citroflex A · Blo-trol · Citroflex A 4 · Tributyl citrate acetate · ATBC · 2-Acetyltributylcitrate · Tributyl acetyl citrate · FEMA No. 3080 · Acetylcitric acid, tributyl ester · Citric acid, tributyl ester, acetate
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.

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/6505
  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)
Acetyl Tributyl Citrate (CAS 77-90-7), C20H34O8 - 3D ball-and-stick molecular model, engraved element symbols (C H O), MolGod STL previewDownload image

MG-STL-77-90-7-ENGRAVED · 719,580 △ · 34 MB · SHA-256 ee53340b191d3f7e

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Acetyl Tributyl Citrate (CAS 77-90-7), C20H34O8 - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-77-90-7-NORMAL · 26,080 △ · 1 MB · SHA-256 ffda59e74c22df0a

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Model
Acetyl Tributyl Citrate · 77-90-7
InChIKey
QZCLKYGREBVARF-UHFFFAOYSA-N
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — Acetyl Tributyl Citrate (CAS 77-90-7)
License & provenance record
Acetyl Tributyl Citrate (CAS 77-90-7) →
MolGod molecule record
Acetyl Tributyl Citrate →
Source data
PubChem CID 6505 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
ffda59e74c22df0ac7b3e73fc59ac8f8d01263b912513d8fe3700b031b918f30
MD5 (STL)
8cea46cfba57feff70b5f4e3c23db7eb
Model identifier
MG-STL-77-90-7
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.

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