4-heptanone
A dialkyl ketone that is heptane in which the two methylene protons at position 4 have been replaced by an oxo group. — ChEBI
Safety documents & references
2 indexed referencesFind 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 number | 123-19-3 | ChEBI ↗ |
| Molecular formula | C7H14O | ChEBI ↗ |
| Molar mass | 114.188 g/mol | ChEBI ↗ |
| Monoisotopic mass | 114.10447 Da | ChEBI ↗ |
| Formal charge | 0 | ChEBI ↗ |
| ChEBI identifier | CHEBI:89484 | ChEBI ↗ |
Cross-source molecular data
PubChem| Molar mass | 114.19 g/mol | PubChem ↗ |
| Exact mass | 114.104465066 Da | PubChem ↗ |
| Computed XLogP | 1.6 | PubChem ↗ |
| Topological polar surface area (Ų) | 17.1 | PubChem ↗ |
| H-bond donors | 0 | PubChem ↗ |
| H-bond acceptors | 1 | PubChem ↗ |
| Rotatable bonds | 4 | PubChem ↗ |
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 identifier4-heptanoneheptan-4-oneHCFAJYNVAYBARA-UHFFFAOYSA-NCCCC(=O)CCCInChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3Names & synonyms
Names are supplied by ChEBI. Trade names and related synonyms may describe a broader product context.
Classification & relationships
ChEBI ontologyRoles recorded in ChEBI
Database role annotations describe reported biological or chemical roles; they are not product approvals or recommendations for use.
Safety classification · Japan
NITE / Japanese governmentDi-n-propyl ketone · H26-B-048 / -
| Endpoint | Reported classification |
|---|---|
| Flammable liquids | Category 3 |
| Acute toxicity （Inhalation: Vapours） | Category 4 |
| Serious eye damage/eye irritation | Category 2 |
| Specific target organ toxicity - Single exposure | Category 3 （Respiratory tract irritation, Narcotic effects） |
Selected source-reported endpoints. Other endpoints, rationales and conditions remain in the original classification. Missing or unlisted information does not mean non-hazardous. This is not a global classification or transport decision.
Read the original NITE classificationMass ↔ amount of substance
Calculated from sourced massUses 114.188 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.
Elemental composition
Theoretical mass fractionsCOHCalculated 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 associationsSources & record history
Checked 27 Sep 2026Release 255, 9 September 2026. ChEBI three-star (manually annotated) source entry. View original record ↗ · CC BY 4.0
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.