Methyl acetoacetate

CAS 105-45-3  ·  C5H8O3  ·  MW 116.11 g/mol

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3D model Methyl acetoacetate, CAS 105-45-3, molecular formula C5H8O3, molar mass 116.11 g/mol
About Methyl acetoacetate

Methyl acetoacetate is a chemical compound registered under number CAS 105-45-3, with the molecular formula C5H8O3, and a molar mass of 116.11 g/mol.

The molecule contains 16 atoms connected by 15 chemical bonds. The full systematic IUPAC name of this compound is methyl 3-oxobutanoate. 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 (negative value, a hydrophilic compound), polar surface area PSA = 43.4 Ų, 0 donors and 3 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 formulaC5H8O3
Masa molowa116.11 g/mol
IUPACmethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OC
InChIKeyWRQNANDWMGAFTP-UHFFFAOYSA-N
logP (XLogP3)0
PSA43.4 Ų
HBD / HBA0 / 3
PubChem CIDCID 7757 ↗
GHS safety

Signal word: Warning

GHS07
GHS07

H319 — Działa drażniąco na oczy

Scientific literature

Related literature

5 articles · 2 open access · Sources: PubMed, OpenAlex, Semantic Scholar

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

📈 Publication timeline (5 articles)

1991: 1 articles19912014: 1 articles2015: 1 articles20152018: 1 articles2019: 1 articles2019

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
METHYL ACETOACETATE · Methyl 3-oxobutanoate · 105-45-3 · Methylacetoacetate · Methyl acetylacetate · Acetoacetic acid methyl ester · Methyl 3-oxobutyrate · 3-Oxobutanoic acid methyl ester · Methyl acetylacetonate · Butanoic acid, 3-oxo-, methyl ester · Acetoacetic methyl ester · 1-Methoxybutane-1,3-dione · Acetoacetic acid, methyl ester · Methylester kyseliny acetoctove · CW4I82QAX1
Data sources
Related molecules
📜 License & provenanceMolGod_License_1
Methyl acetoacetate (CAS 105-45-3), C5H8O3 - 3D ball-and-stick molecular model, engraved element symbols (C H O), MolGod STL previewPobierz obraz

MG-STL-105-45-3-GRAVERED · 201,762 △ · 10 MB · SHA-256 31c57d5e8a1f9b26

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Methyl acetoacetate (CAS 105-45-3), C5H8O3 - 3D ball-and-stick molecular model, MolGod STL previewPobierz obraz

MG-STL-105-45-3-NORMAL · 6,560 △ · 320 KB · SHA-256 a94a331d08870210

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Model
Methyl acetoacetate · 105-45-3
InChIKey
WRQNANDWMGAFTP-UHFFFAOYSA-N
License
CC BY-SA 4.0 International
Attribution
MolGod Scientific — Methyl acetoacetate (CAS 105-45-3)
License & provenance record
Methyl acetoacetate (CAS 105-45-3) →
MolGod molecule record
Methyl acetoacetate →
Source data
PubChem CID 7757 ↗
Model information
STL generated by MolGod · MolGod STL Exporter @ 8b6dfdd · generated 2026-09-25
SHA-256 (STL)
a94a331d088702101470dfedd83f947647a9728e55eb4ce60e7637eb5ac5a244
MD5 (STL)
48950a9530b8108860773c48c814a9bb
Model identifier
MG-STL-105-45-3
Transformation
MolGod Scientific ball-and-stick mesh
Changes
Converted into a triangulated molecular mesh; atomic coordinates and connectivity unchanged.
Wikimedia Commons
not published yet

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

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