Sodium t-butoxide

CAS 865-48-5  ·  C₄H₉NaO  ·  MW 96.10 g/mol

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3D model Sodium t-butoxide, CAS 865-48-5, molecular formula C₄H₉NaO, molar mass 96.10 g/mol
About Sodium t-butoxide

Sodium t-butoxide is a chemical compound registered under number CAS 865-48-5, with the molecular formula C₄H₉NaO, and a molar mass of 96.10 g/mol.

The molecule contains 15 atoms connected by 14 chemical bonds. The full systematic IUPAC name of this compound is sodium 2-methylpropan-2-olate. 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, polar surface area PSA = 23.1 Ų, 0 donors and 1 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 formulaC₄H₉NaO
Molar mass96.10 g/mol
IUPACsodium 2-methylpropan-2-olate
SMILESCC(C)(C)[O-].[Na+]
InChIKeyMFRIHAYPQRLWNB-UHFFFAOYSA-N
logP (XLogP3)—
PSA23.1 Ų
HBD / HBA0 / 1
PubChem CIDCID 23676156 ↗
Scientific literature

Brak articles naukowych dla CAS 865-48-5 w PubMed / OpenAlex / Semantic Scholar.

Synonyms
Sodium 2-methylpropan-2-olate · sodium t-butoxide · sodium;2-methylpropan-2-olate · (tert-butoxy)sodium · 2-Propanol, 2-methyl-, sodium salt · EINECS 212-741-9 · sodium t-butanolate · sodium tert butoxide · sodium tert-butanolate · sodium-t-butoxide · 2-Propanol, 2-methyl-, sodium salt (1:1) · EC 212-741-9 · sodium tert-butylate · t-butoxy sodium · MFCD00040575
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
ILLUSTRATIVE FRAGMENT ARRANGEMENT — relative positions are not structural data

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.

This substance consists of 2 separate components (for example ions). Each component was computed separately; they are arranged radially around a layout anchor for visualisation only (at least 3.0 Å apart). Their relative positions are not a crystal structure, coordination geometry, ionic contacts or any experimentally determined arrangement.

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/23676156
  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)
Sodium t-butoxide (CAS 865-48-5), C₄H₉NaO - 3D ball-and-stick molecular model, engraved element symbols (C H Na O), MolGod STL previewDownload image

MG-STL-865-48-5-ENGRAVED · 189,398 △ · 9 MB · SHA-256 fe419cb941095d70

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Sodium t-butoxide (CAS 865-48-5), C₄H₉NaO - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-865-48-5-NORMAL · 6,048 △ · 295 KB · SHA-256 dfac3b2a5a94dd78

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Model
Sodium t-butoxide · 865-48-5
InChIKey
MFRIHAYPQRLWNB-UHFFFAOYSA-N
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — Sodium t-butoxide (CAS 865-48-5)
License & provenance record
Sodium t-butoxide (CAS 865-48-5) →
MolGod molecule record
Sodium t-butoxide →
Source data
PubChem CID 23676156 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
dfac3b2a5a94dd780780e6cbe91e6aa61fce1792aee6567e8bb9a867ceeaf681
MD5 (STL)
8aed402aa01bc325157c1e15aee570a6
Model identifier
MG-STL-865-48-5
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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