Skip to content
[P]pubcas
Independent chemical reference Compare
Chemical substance record

3-hexanone

589-38-8C6H12O100.161 g/mol

A dialkyl ketone that is hexane in which the two methylene protons at position 3 have been replaced by an oxo group. — ChEBI

Safety references

Safety documents & references

Supplier matching matters

Find the safety document for your specific supplier, product number and grade.

Find a product-specific SDS

Safety guides and government classification records are not a manufacturer’s SDS. Match supplier, product number, concentration, physical form, region and revision before using a document.

Identity & molecular properties

Source-linked values
CAS number589-38-8ChEBI ↗
Molecular formulaC6H12OChEBI ↗
Molar mass100.161 g/molChEBI ↗
Monoisotopic mass100.08882 DaChEBI ↗
Formal charge0ChEBI ↗
ChEBI identifierCHEBI:89891ChEBI ↗

Cross-source molecular data

PubChem
Molar mass100.16 g/molPubChem ↗
Exact mass100.088815002 DaPubChem ↗
Computed XLogP1.2PubChem ↗
Topological polar surface area (Ų)17.1PubChem ↗
H-bond donors0PubChem ↗
H-bond acceptors1PubChem ↗
Rotatable bonds3PubChem ↗

PubChem computed values are shown separately from the ChEBI record. An exact InChIKey match was used to connect the records. Molecular descriptors do not describe a supplied product’s purity, particle size or performance.

Names & structural identifiers

Copy any identifier
3-hexanone
hexan-3-one
PFCHFHIRKBAQGU-UHFFFAOYSA-N
CCCC(=O)CC
InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3

Names & synonyms

hexan-3-one

Names are supplied by ChEBI. Trade names and related synonyms may describe a broader product context.

Classification & relationships

ChEBI ontology

Roles recorded in ChEBI

insect attractantplant metabolitehuman xenobiotic metabolitebacterial xenobiotic metabolitehuman urinary metabolite

Database role annotations describe reported biological or chemical roles; they are not product approvals or recommendations for use.

Mass ↔ amount of substance

Calculated from sourced mass
Equivalent amount
0.00998393 mol

Uses 100.161 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.

Elemental composition

Theoretical mass fractions
C
Carbon · 6 atoms
71.95%
O
Oxygen · 1 atom
15.97%
H
Hydrogen · 12 atoms
12.08%

Calculated theoretical mass fractions from the reported formula and PubChem periodic-table atomic masses. These are not assay or purity results.

Research & patent references

Selected source associations

Sources & record history

Checked 27 Sep 2026
EMBL-EBI ChEBI · CHEBI:89891

Release 255, 9 September 2026. ChEBI three-star (manually annotated) source entry. View original record ↗ · CC BY 4.0

NCBI PubChem · CID 11509 · retrieved 2026-09-27

PubCAS formats source data, connects references and computes explicitly labelled conversions. CAS cross-references are supplied by ChEBI; they do not constitute CAS verification or endorsement.