Acetoin

CAS 513-86-0  ·  C4H8O2  ·  MW 88.11 g/mol

Full record: Acetoin — Safety Data Sheet →

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3D model Acetoin, CAS 513-86-0, molecular formula C4H8O2, molar mass 88.11 g/mol

Model views

  • Acetoin molecule chemical structure – ball-and-stick 3D model, molecular formula C4H8O2: 14 atoms (4 carbon, 8 hydrogen, 2 oxygen) joined by single and double bonds, MolGod Viewer
    ball-and-stick 3D model
  • Acetoin molecule chemical structure – skeletal 3D model, molecular formula C4H8O2: 14 atoms (4 carbon, 8 hydrogen, 2 oxygen) joined by single and double bonds, MolGod Viewer
    skeletal 3D model
  • space-filling 3D model – rotation animation
  • Acetoin molecule chemical structure – 2D structure, molecular formula C4H8O2: 14 atoms (4 carbon, 8 hydrogen, 2 oxygen) joined by single and double bonds, MolGod Viewer
    2D structure

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Acetoin, C4H8O2, CAS 513-86-0 - 3D molecular model
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About Acetoin

Acetoin is a chemical compound registered under number CAS 513-86-0, with the molecular formula C4H8O2, and a molar mass of 88.11 g/mol.

The molecule contains 14 atoms connected by 13 chemical bonds. The full systematic IUPAC name of this compound is 3-hydroxybutan-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 = -0.3 (negative value, a hydrophilic compound), polar surface area PSA = 37.3 Ų, 1 donors and 2 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 formulaC4H8O2
Molar mass88.11 g/mol
IUPAC3-hydroxybutan-2-one
SMILESCC(C(=O)C)O
InChIKeyROWKJAVDOGWPAT-UHFFFAOYSA-N
logP (XLogP3)-0.3
PSA37.3 Ų
HBD / HBA1 / 2
PubChem CIDCID 179 ↗
GHS safety

Signal word: Danger

GHS02
GHS02
GHS07
GHS07

H226 — Flammable liquid and vapour

H228 — Flammable solid

H315 — Causes skin irritation

H318 — Causes serious eye damage

H319 — Causes serious eye irritation

Scientific literature

Related literature

6 articles · 0 open access · Sources: PubMed, OpenAlex, Semantic Scholar

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

📈 Publication timeline (number of articles: 6)

2007: number of articles 120072014: number of articles 12019: number of articles 120192022: number of articles 22023: number of articles 12023

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
acetoin · 3-hydroxy-2-butanone · 513-86-0 · 3-hydroxybutan-2-one · Dimethylketol · Acetyl methyl carbinol · acetylmethylcarbinol · 2,3-Butanolone · 2-Butanone, 3-hydroxy- · 2-Hydroxy-3-butanone · 1-Hydroxyethyl methyl ketone · Methanol, acetylmethyl- · Acethoin · gamma-Hydroxy-beta-oxobutane · DL-Acetoin
Data sources
Related molecules
📜 License & provenanceMolGod_License_1
COMPUTED — PubChem3D · 3D conformer computed by PubChem using OMEGA; not an experimental structure.
Model
Acetoin · 513-86-0
InChIKey
ROWKJAVDOGWPAT-UHFFFAOYSA-N
License
CC BY-SA 4.0 International
Attribution
MolGod Scientific — Acetoin (CAS 513-86-0)
License & provenance record
Acetoin (CAS 513-86-0) →
MolGod molecule record
Acetoin →
Source data
PubChem CID 179 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
3115f9dc4c4052ca71bbcfd0dd99d8b3e293cff2159e0ce1c90295a4f3f29a4c
MD5 (STL)
c78cf82f199f72c4785e9b19e5ed790b
MolGod Identification Number
MG_553-379-143-15
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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