Isophorone

Isophorone is a chemical compound registered under number CAS 78-59-1, with the molecular formula C₉H₁₄O, and a molar mass of 138.21 g/mol.

The molecule contains 24 atoms connected by 24 chemical bonds. The full systematic IUPAC name of this compound is 3,5,5-trimethylcyclohex-2-en-1-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 = 1.6 (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	C9H14O
Masa molowa	138.21 g/mol
IUPAC	3,5,5-trimethylcyclohex-2-en-1-one
SMILES	CC1=CC(=O)CC(C1)(C)C
InChIKey	HJOVHMDZYOCNQW-UHFFFAOYSA-N
logP (XLogP3)	1.6
PSA	17.1 Ų
HBD / HBA	0 / 1
PubChem CID	CID 6544 ↗

Signal word: Warning

H351 — Podejrzewa się, że powoduje raka

H312 — Działa szkodliwie w kontakcie ze skórą

H302 — Działa szkodliwie po połknięciu

H335 — Może powodować podrażnienie dróg oddechowych

H319 — Działa drażniąco na oczy

ISOPHORONE · 78-59-1 · Isoacetophorone · 3,5,5-Trimethylcyclohex-2-en-1-one · 3,5,5-Trimethyl-2-cyclohexen-1-one · Isoforone · Isoforon · Isooctopherone · Izoforon · alpha-Isophorone · Isophoron · 2-Cyclohexen-1-one, 3,5,5-trimethyl- · 1,1,3-Trimethyl-3-cyclohexene-5-one · 3,5,5-Trimethyl-2-cyclohexenone · NCI-C55618

• 📊 PubChem CID 6544 — NIH
• 🔬 NIST WebBook — spektroskopia
• 🌐 Wikidata
• 💊 ChEMBL — bioaktywność