Tributyl Citrate

CAS 77-94-1  ·  C18H32O7  ·  MW 360.4 g/mol

Loading molecule...
3D model Tributyl Citrate, CAS 77-94-1, molecular formula C18H32O7, molar mass 360.4 g/mol
About Tributyl Citrate

Tributyl Citrate is a chemical compound registered under number CAS 77-94-1, with the molecular formula C18H32O7, and a molar mass of 360.4 g/mol.

The molecule contains 57 atoms connected by 56 chemical bonds. The full systematic IUPAC name of this compound is tributyl 2-hydroxypropane-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 = 2.7 (positive value, a lipophilic compound), polar surface area PSA = 99.1 Ų, 1 donors and 7 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 formulaC18H32O7
Molar mass360.4 g/mol
IUPACtributyl 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)O
InChIKeyZFOZVQLOBQUTQQ-UHFFFAOYSA-N
logP (XLogP3)2.7
PSA99.1 Ų
HBD / HBA1 / 7
PubChem CIDCID 6507 ↗
GHS safety

Signal word: Danger

GHS05
GHS05
Scientific literature

Related literature

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

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

📈 Publication timeline (number of articles: 4)

1959: number of articles 119592012: number of articles 12015: number of articles 120152019: number of articles 12019

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
TRIBUTYL CITRATE · 77-94-1 · Butyl citrate · tributyl 2-hydroxypropane-1,2,3-tricarboxylate · Tri-n-butyl citrate · Citroflex 4 · Citric acid, tributyl ester · 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tributyl ester · Citric Acid Tributyl Ester · Morflex tbc · Citroflex c 4 · NSC-8491 · 2-Hydroxy-1,2,3-propanetricarboxylic acid, tributyl ester · 827D5B1B6S · 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2,3-tributyl 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.

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/6507
  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)
Tributyl Citrate (CAS 77-94-1), C18H32O7 - 3D ball-and-stick molecular model, engraved element symbols (C H O), MolGod STL previewDownload image

MG-STL-77-94-1-ENGRAVED · 661,590 △ · 32 MB · SHA-256 823c77f65fc05880

Download 3D model · ENGRAVED · C H O

Tributyl Citrate (CAS 77-94-1), C18H32O7 - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-77-94-1-NORMAL · 23,904 △ · 1 MB · SHA-256 256fababca9e7337

Download 3D model

Model
Tributyl Citrate · 77-94-1
InChIKey
ZFOZVQLOBQUTQQ-UHFFFAOYSA-N
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — Tributyl Citrate (CAS 77-94-1)
License & provenance record
Tributyl Citrate (CAS 77-94-1) →
MolGod molecule record
Tributyl Citrate →
Source data
PubChem CID 6507 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
256fababca9e73379423e2da1ea0d39985caf211ec79f23666db28adf5ead5e5
MD5 (STL)
cd2188a2f8318ccadbfbc9ade82b9fa1
Model identifier
MG-STL-77-94-1
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.

—