Pentanoic acid, 2,2,4-trimethyl-3-hydroxy-, isobutyl ester

CAS 244074-78-0  ·  C12H24O3  ·  MW 216.32 g/mol

Full record: Pentanoic acid, 2,2,4-trimethyl-3-hydroxy-, isobutyl ester — Safety Data Sheet →

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3D model Pentanoic acid, 2,2,4-trimethyl-3-hydroxy-, isobutyl ester, CAS 244074-78-0, molecular formula C12H24O3, molar mass 216.32 g/mol

Model views

  • Pentanoic acid, 2,2,4-trimethyl-3-hydroxy-, isobutyl ester (CAS 244074-78-0) – ball-and-stick 3D model, MolGod Viewer
    ball-and-stick 3D model
  • Pentanoic acid, 2,2,4-trimethyl-3-hydroxy-, isobutyl ester (CAS 244074-78-0) – skeletal 3D model, MolGod Viewer
    skeletal 3D model
  • space-filling 3D model – rotation animation
  • Pentanoic acid, 2,2,4-trimethyl-3-hydroxy-, isobutyl ester (CAS 244074-78-0) – 2D structure, MolGod Viewer
    2D structure

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About Pentanoic acid, 2,2,4-trimethyl-3-hydroxy-, isobutyl ester

Pentanoic acid, 2,2,4-trimethyl-3-hydroxy-, isobutyl ester is a chemical compound registered under number CAS 244074-78-0, with the molecular formula C12H24O3, and a molar mass of 216.32 g/mol.

The molecule contains 39 atoms connected by 38 chemical bonds. The full systematic IUPAC name of this compound is 2-methylpropyl 3-hydroxy-2,2,4-trimethylpentanoate. 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 (positive value, a lipophilic compound), polar surface area PSA = 46.5 Ų, 1 donors and 3 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 interactive 3D model and the viewer images are protected by copyright (© MolGod.org) — terms of use: molgod.org/copyright/.

Physicochemical properties
Molecular formulaC12H24O3
Molar mass216.32 g/mol
IUPAC2-methylpropyl 3-hydroxy-2,2,4-trimethylpentanoate
SMILESCC(C)COC(=O)C(C)(C)C(C(C)C)O
InChIKeyJKGWJYJTOABBAJ-UHFFFAOYSA-N
logP (XLogP3)3
PSA46.5 Ų
HBD / HBA1 / 3
PubChem CIDCID 536397 ↗
Scientific literature

Brak articles naukowych dla CAS 244074-78-0 w PubMed / OpenAlex / Semantic Scholar.

Synonyms
Pentanoic acid, 2,2,4-trimethyl-3-hydroxy-, isobutyl ester · 244074-78-0 · RefChem:1094513 · DTXCID201474060 · 2-methylpropyl 3-hydroxy-2,2,4-trimethylpentanoate · SCHEMBL28260209 · JKGWJYJTOABBAJ-UHFFFAOYSA-N · Isobutyl 3-hydroxy-2,2,4-trimethylpentanoate #
Data sources
Related molecules
📜 License & provenanceMolGod_License_1
COMPUTED — PubChem3D · 3D conformer computed by PubChem using OMEGA; not an experimental structure.
Model
Pentanoic acid, 2,2,4-trimethyl-3-hydroxy-, isobutyl ester · 244074-78-0
InChIKey
JKGWJYJTOABBAJ-UHFFFAOYSA-N
License
CC BY-SA 4.0 International
Attribution
MolGod Scientific — Pentanoic acid, 2,2,4-trimethyl-3-hydroxy-, isobutyl ester (CAS 244074-78-0)
License & provenance record
Pentanoic acid, 2,2,4-trimethyl-3-hydroxy-, isobutyl ester (CAS 244074-78-0) →
MolGod molecule record
Pentanoic acid, 2,2,4-trimethyl-3-hydroxy-, isobutyl ester →
Source data
PubChem CID 536397 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
f592ea47f5bdd9756dd8d853eee2758bda584044d731f698e2f82c6d9e05a29c
MD5 (STL)
5174899ed66ffbb45ece0b6a685a9dab
MolGod Identification Number
MG_439-034-968-91
Transformation
MolGod Scientific ball-and-stick mesh
Changes
Converted into a triangulated molecular mesh; atomic coordinates and connectivity unchanged.
Wikimedia Commons
not published yet
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