Butyl acetate
The acetate ester of butanol. — ChEBI
Safety documents & references
2 indexed referencesFind a product-specific SDS
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Identity & molecular properties
Source-linked values| CAS number | 123-86-4 | ChEBI ↗ |
| Molecular formula | C6H12O2 | ChEBI ↗ |
| Molar mass | 116.16 g/mol | ChEBI ↗ |
| Monoisotopic mass | 116.08373 Da | ChEBI ↗ |
| Formal charge | 0 | ChEBI ↗ |
| ChEBI identifier | CHEBI:31328 | ChEBI ↗ |
Cross-source molecular data
PubChem| Molar mass | 116.16 g/mol | PubChem ↗ |
| Exact mass | 116.083729621 Da | PubChem ↗ |
| Computed XLogP | 1.8 | PubChem ↗ |
| Topological polar surface area (Ų) | 26.3 | PubChem ↗ |
| H-bond donors | 0 | PubChem ↗ |
| H-bond acceptors | 2 | 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 identifierbutyl acetatebutyl acetateDKPFZGUDAPQIHT-UHFFFAOYSA-NCCCCOC(C)=OInChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3Classification & 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 governmentButyl acetate · H26-B-118 / R-068
| Endpoint | Reported classification |
|---|---|
| Flammable liquids | Category 2 |
| Serious eye damage/eye irritation | Category 2B |
| Specific target organ toxicity - Single exposure | Category 3 （Respiratory tract irritation, Narcotic effects） |
| Hazardous to the aquatic environment （Acute） | Category 3 |
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 116.16 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 associationsExplore literature using this exact identifier.
Sources & 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.