Butyl hexanoate
A hexanoate ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with butan-1-ol. It is a volatile compound found in apples and peaches. — ChEBI
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Identity & molecular properties
Source-linked values| CAS number | 626-82-4 | ChEBI ↗ |
| Molecular formula | C10H20O2 | ChEBI ↗ |
| Molar mass | 172.268 g/mol | ChEBI ↗ |
| Monoisotopic mass | 172.14633 Da | ChEBI ↗ |
| Formal charge | 0 | ChEBI ↗ |
| ChEBI identifier | CHEBI:89561 | ChEBI ↗ |
Cross-source molecular data
PubChem| Molar mass | 172.26 g/mol | PubChem ↗ |
| Exact mass | 172.146329876 Da | PubChem ↗ |
| Computed XLogP | 3.3 | PubChem ↗ |
| Topological polar surface area (Ų) | 26.3 | PubChem ↗ |
| H-bond donors | 0 | PubChem ↗ |
| H-bond acceptors | 2 | PubChem ↗ |
| Rotatable bonds | 8 | 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 hexanoatebutyl hexanoateRPRPDTXKGSIXMD-UHFFFAOYSA-NCCCCCC(=O)OCCCCInChI=1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3Classification & relationships
ChEBI ontologyRoles recorded in ChEBI
Database role annotations describe reported biological or chemical roles; they are not product approvals or recommendations for use.
Mass ↔ amount of substance
Calculated from sourced massUses 172.268 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.