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.

Molecular formula	C13H20O
Masa molowa	192.30 g/mol
IUPAC	(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
SMILES	CC1=C(C(CCC1)(C)C)/C=C/C(=O)C
InChIKey	PSQYTAPXSHCGMF-BQYQJAHWSA-N
logP (XLogP3)	2.9
PSA	17.1 Ų
HBD / HBA	0 / 1
PubChem CID	CID 638014 ↗

Signal word: Warning

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

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

• 📊 PubChem CID 638014 — NIH
• 🔬 NIST WebBook — spektroskopia
• 🌐 Wikidata
• 💊 ChEMBL — bioaktywność