I2-Ionone

CAS 79-77-6  ·  C13H20O  ·  MW 192.30 g/mol

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3D model I2-Ionone, CAS 79-77-6, molecular formula C13H20O, molar mass 192.30 g/mol
About I2-Ionone

I2-Ionone is a chemical compound registered under number CAS 79-77-6, with the molecular formula C13H20O, and a molar mass of 192.30 g/mol.

The molecule contains 34 atoms connected by 34 chemical bonds. The full systematic IUPAC name of this compound is (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one. 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 = 2.9 (positive value, a lipophilic compound), polar surface area PSA = 17.1 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 formulaC13H20O
Masa molowa192.30 g/mol
IUPAC(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
SMILESCC1=C(C(CCC1)(C)C)/C=C/C(=O)C
InChIKeyPSQYTAPXSHCGMF-BQYQJAHWSA-N
logP (XLogP3)2.9
PSA17.1 Ų
HBD / HBA0 / 1
PubChem CIDCID 638014 ↗
GHS safety

Signal word: Warning

GHS07
GHS07
GHS09
GHS09

H411 — Działa toksycznie na organizmy wodne, powodując długotrwałe skutki

H401 — Działa toksycznie na organizmy wodne

H315 — Działa drażniąco na skórę

H317 — Może powodować reakcję alergiczną skóry

Scientific literature

Related literature

10 articles · 3 open access · Sources: PubMed, OpenAlex, Semantic Scholar

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

📈 Publication timeline (10 articles)

2007: 2 articles20072016: 1 articles2021: 1 articles2023: 2 articles20232024: 2 articles2025: 2 articles2025

Bar height = number of articles per year. Hover dla szczegółów.

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

Synonyms
BETA-IONONE · (E)-beta-Ionone · trans-beta-Ionone · (3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one · (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one · 4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one · FEMA No. 2595 · A7NRR1HLH6 · (E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one · 3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (E)- · NSC-46137 · NSC-402758 · DTXCID901769 · CHEBI:32325 · [E]-4-[2,6,6-trimethyl-1-cyclohexen-1-yl]-3-buten-2-one
Data sources
Related molecules
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License & Provenance

MolGod 3D molecular model
I2-Ionone — CAS 79-77-6

License: CC BY-SA 4.0 (source rights NIEUSTALONE — not yet granted for this model)

MolGod License & Provenance Record:
I2-Ionone (CAS 79-77-6) — License & Provenance

Source:
I2-Ionone (CAS 79-77-6) — MolGod molecule record

Source data: PubChem CID 638014

STL: Download 3D model (691 KB)

SHA-256: 9afdb71e172c00e1b671a5b98b2ff924bf380e122317e1ba5d22557f07898d72

Wikimedia Commons: not published yet

Source data: PubChem CID 638014

This licence applies to the MolGod-created STL mesh, not automatically to third-party source material.