Butyl Acetate

CAS 123-86-4  ·  C6H12O2  ·  MW 116.16 g/mol

Full record: Butyl Acetate — Safety Data Sheet →

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3D model Butyl Acetate, CAS 123-86-4, molecular formula C6H12O2, molar mass 116.16 g/mol

Model views

  • Butyl Acetate (CAS 123-86-4) – ball-and-stick 3D model, MolGod Viewer
    ball-and-stick 3D model
  • Butyl Acetate (CAS 123-86-4) – skeletal 3D model, MolGod Viewer
    skeletal 3D model
  • space-filling 3D model – rotation animation
  • Butyl Acetate (CAS 123-86-4) – 2D structure, MolGod Viewer
    2D structure

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About Butyl Acetate

Butyl Acetate is a chemical compound registered under number CAS 123-86-4, with the molecular formula C6H12O2, and a molar mass of 116.16 g/mol.

The molecule contains 20 atoms connected by 19 chemical bonds. The full systematic IUPAC name of this compound is butyl acetate. 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 = 1.8 (positive value, a lipophilic compound), polar surface area PSA = 26.3 Ų, 0 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 formulaC6H12O2
Molar mass116.16 g/mol
IUPACbutyl acetate
SMILESCCCCOC(=O)C
InChIKeyDKPFZGUDAPQIHT-UHFFFAOYSA-N
logP (XLogP3)1.8
PSA26.3 Ų
HBD / HBA0 / 2
PubChem CIDCID 31272 ↗
GHS safety

Signal word: Warning

GHS02
GHS02
GHS07
GHS07

H226 — Flammable liquid and vapour

H336 — May cause drowsiness or dizziness

EUH066 — Repeated exposure may cause skin dryness or cracking.

Scientific literature

Related literature

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

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

📈 Publication timeline (number of articles: 4)

2020: number of articles 120202022: number of articles 220222023: 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
Butyl acetate · 123-86-4 · N-BUTYL ACETATE · Acetic acid, butyl ester · Butyl ethanoate · 1-Butyl acetate · Acetic Acid Butyl Ester · n-Butyl ethanoate · Butylacetat · Acetate de butyle · Acetic acid n-butyl ester · Butylacetaten · 1-acetoxybutane · Octan n-butylu · Butyle (acetate de)
Data sources
Related molecules
📜 License & provenanceMolGod_License_1
COMPUTED — PubChem3D · 3D conformer computed by PubChem using OMEGA; not an experimental structure.
Model
Butyl Acetate · 123-86-4
InChIKey
DKPFZGUDAPQIHT-UHFFFAOYSA-N
License
CC BY-SA 4.0 International
Attribution
MolGod Scientific — Butyl Acetate (CAS 123-86-4)
License & provenance record
Butyl Acetate (CAS 123-86-4) →
MolGod molecule record
Butyl Acetate →
Source data
PubChem CID 31272 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
03ba1ebeac526af43fad34e99b3f56b552acc886de2a8c3d19ff749f3b60470e
MD5 (STL)
347d8904196e1edf2cd9cd46b8f0bd4b
MolGod Identification Number
MG_813-554-563-66
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 3D model is also published on: Zenodo (DOI 10.5281/zenodo.23952904) · Wikimedia Commons
Included in datasets: Hugging Face · OSF project index
Source structure: PubChem (CID 31272)
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