2,2,4-Trimethyl-1,3-pentanediol diisobutyrate

CAS 6846-50-0  ·  C16H30O4  ·  MW 286.41 g/mol

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3D model 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate, CAS 6846-50-0, molecular formula C16H30O4, molar mass 286.41 g/mol
About 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate

2,2,4-Trimethyl-1,3-pentanediol diisobutyrate is a chemical compound registered under number CAS 6846-50-0, with the molecular formula C16H30O4, and a molar mass of 286.41 g/mol.

The molecule contains 50 atoms connected by 49 chemical bonds. The full systematic IUPAC name of this compound is [2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate. 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 = 4.7 (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 formulaC16H30O4
Masa molowa286.41 g/mol
IUPAC[2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate
SMILESCC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)C(C)C
InChIKeyOMVSWZDEEGIJJI-UHFFFAOYSA-N
logP (XLogP3)4.7
PSA52.6 Ų
HBD / HBA0 / 4
PubChem CIDCID 23284 ↗
GHS safety

Signal word: Warning

GHS08
GHS08

H401 — Działa toksycznie na organizmy wodne

H412 — Działa szkodliwie na organizmy wodne, powodując długotrwałe skutki

Scientific literature

Related literature

20 articles · 10 open access · Sources: PubMed, OpenAlex, Semantic Scholar

Filtry:Eksport:📄 BibTeX📑 RIS📋 EndNote🔧 CSL-JSON

📈 Publication timeline (20 articles)

1956: 1 articles19561976: 1 articles1984: 1 articles2007: 2 articles2011: 1 articles2012: 1 articles2014: 1 articles20142015: 2 articles2017: 3 articles2018: 2 articles2023: 2 articles2024: 3 articles2024

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Simiao Chen, Michael Kuhn, K. Prettner et al. (2023) · Lancet Global Health
AI Summary
The findings suggest that COPD will cost the world economy INT$4·326 trillion (uncertainty interval 3·327–5·516; at constant 2017 prices) in 2020–50, which is equivalent to a yearly tax on global GDP.
Cytowania: 369Influential: 50Open AccessDOI ↗PubMed ↗PDF ↗

Dane z PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary wygenerowane przez Semantic Scholar TLDR. Artykuły z ikoną wymagają płatnego dostępu.

Data sources
Related molecules
📜 License & provenanceMolGod_License_1
2,2,4-Trimethyl-1,3-pentanediol diisobutyrate (CAS 6846-50-0), C16H30O4 - 3D ball-and-stick molecular model, engraved element symbols (C H O), MolGod STL previewPobierz obraz

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2,2,4-Trimethyl-1,3-pentanediol diisobutyrate (CAS 6846-50-0), C16H30O4 - 3D ball-and-stick molecular model, MolGod STL previewPobierz obraz

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Model
2,2,4-Trimethyl-1,3-pentanediol diisobutyrate · 6846-50-0
InChIKey
OMVSWZDEEGIJJI-UHFFFAOYSA-N
License
CC BY-SA 4.0 International
Attribution
MolGod Scientific — 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate (CAS 6846-50-0)
License & provenance record
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MolGod molecule record
2,2,4-Trimethyl-1,3-pentanediol diisobutyrate →
Source data
PubChem CID 23284 ↗
Model information
STL generated by MolGod · MolGod STL Exporter @ 8b6dfdd · generated 2026-09-25
SHA-256 (STL)
a5735e74905d1bc4a573c939b98eeea331f39d1248c94536fcae841dd85e6118
MD5 (STL)
23c8c2fd187a84cf482170ad681285ff
Model identifier
MG-STL-6846-50-0
Transformation
MolGod Scientific ball-and-stick mesh
Changes
Converted into a triangulated molecular mesh; atomic coordinates and connectivity unchanged.
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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