Isophorone

CAS 78-59-1  ·  C9H14O  ·  MW 138.21 g/mol

Full record: Isophorone — Safety Data Sheet →

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3D model Isophorone, CAS 78-59-1, molecular formula C9H14O, molar mass 138.21 g/mol

Model views

  • Isophorone (CAS 78-59-1) – ball-and-stick 3D model, MolGod Viewer
    ball-and-stick 3D model
  • Isophorone (CAS 78-59-1) – skeletal 3D model, MolGod Viewer
    skeletal 3D model
  • space-filling 3D model – rotation animation
  • Isophorone (CAS 78-59-1) – 2D structure, MolGod Viewer
    2D structure

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Isophorone (CAS 78-59-1), C9H14O - 3D ball-and-stick molecular model, engraved element symbols (C H O), MolGod STL previewDownload image

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About 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 interactive 3D model and the viewer images are protected by copyright (© MolGod.org) — terms of use: molgod.org/copyright/.

Physicochemical properties
Molecular formulaC9H14O
Molar mass138.21 g/mol
IUPAC3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C1)(C)C
InChIKeyHJOVHMDZYOCNQW-UHFFFAOYSA-N
logP (XLogP3)1.6
PSA17.1 Ų
HBD / HBA0 / 1
PubChem CIDCID 6544 ↗
GHS safety

Signal word: Warning

GHS07
GHS07
GHS08
GHS08

H351 — Suspected of causing cancer

H312 — Harmful in contact with skin

H302 — Harmful if swallowed

H335 — May cause respiratory irritation

H319 — Causes serious eye irritation

Scientific literature

Related literature

6 articles · 1 open access · Sources: PubMed, OpenAlex, Semantic Scholar

Filters:Export:📄 BibTeX📑 RIS📋 EndNote🔧 CSL-JSON

📈 Publication timeline (number of articles: 6)

1989: number of articles 119892019: number of articles 120192024: number of articles 42024

Bar height = number of articles in a given year. Hover over a bar to see details.

Data from PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary generated by Semantic Scholar TLDR. Articles marked with require paid access.

Synonyms
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
Data sources
Related molecules
📜 License & provenanceMolGod_License_1
COMPUTED — PubChem3D · 3D conformer computed by PubChem using OMEGA; not an experimental structure.
Model
Isophorone · 78-59-1
InChIKey
HJOVHMDZYOCNQW-UHFFFAOYSA-N
License
CC BY-SA 4.0 International
Attribution
MolGod Scientific — Isophorone (CAS 78-59-1)
License & provenance record
Isophorone (CAS 78-59-1) →
MolGod molecule record
Isophorone →
Source data
PubChem CID 6544 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
2c7638bdfa44fc00e48a7e95fc82b2acfb5b674d85537fd5fb80e3e900675e9b
MD5 (STL)
c94df2bde77aa01d7f977b0ed9f48911
MolGod Identification Number
MG_131-515-569-18
Transformation
MolGod Scientific ball-and-stick mesh
Changes
Converted into a triangulated molecular mesh; atomic coordinates and connectivity unchanged.
Wikimedia Commons
STL · PNG
Free printable molecule model
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This license applies to the MolGod-created STL mesh, not automatically to third-party source material.

This 3D model is also published on: Zenodo (DOI 10.5281/zenodo.24068372) · Wikimedia Commons
Included in datasets: OSF project index
Source structure: PubChem (CID 6544)
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