Isobutyl hexanoate
Isobutyl hexanoate is a hexanoate ester resulting from the formal condensation of hexanoic acid (caproic acid) with isobutanol. It has a role as a metabolite. It is functionally related to an isobutanol. — ChEBI
- IUPAC name
- 2-methylpropyl hexanoate
- Molecular formula
- C10H20O2
- Molecular weight
- 172.26 g/mol
- Exact mass
- 172.146329876 Da
- XLogP3
- 3.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen-bond donors
- 0
- Hydrogen-bond acceptors
- 2
- Covalent units
- 1
- Defined stereocentres
- 0
Also known as
16 more reported names
External database identifiers
- ChEBI:CHEBI:87421
- ChEMBL:CHEMBL4647902
- EPA DTXSID:DTXSID0059322
Evidence from additional scientific databases
EMBL-EBI ChEBI
isobutyl hexanoate
A hexanoate ester resulting from the formal condensation of hexanoic acid (caproic acid) with isobutanol.
- Formula
- C10H20O2
- Average mass
- 172.268 g/mol
- Monoisotopic mass
- 172.14633 Da
- Formal charge
- 0
- hexanoate ester — is a (CHEBI:87656)
- metabolite — has role (CHEBI:25212)
- isobutanol — has functional parent (CHEBI:46645)
- metabolite — has role (CHEBI:25212)
- hexanoate ester — is a (CHEBI:87656)
- 25043208 Source: PubMed
Additional curated names
Cross-references from this source
- CAS: 105-79-3 — ChemIDplus
- CAS: 105-79-3 — NIST Chemistry WebBook
- REGISTRY_NUMBER: 6917444 — Reaxys
- MANUAL_X_REF: HMDB0036228 — HMDB
Mapped by: Exact CAS cross-reference in the ChEBI compound record. Source updated: 2015-09-04. Retrieved: 2026-08-31. Open source record
NIH PubChem PUG-View
Attributed physical-property, hazard, environmental and use annotations.
- Boiling Point: 200 °C Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Density: 0.854-0.858 Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Physical Description: Isobutyl caproate appears as a liquid. Insoluble in water and less dense than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation or skin absorption. Used to make other chemicals. Source: CAMEO Chemicals
- Physical Description: clear, colourless to yellowish liquid with a fruity, cocoa odour Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Refractive Index: 1.410-1.418 Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Solubility: 1 ml in 2 ml 80% alcohol (in ethanol) Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- First Aid: Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:; Refer to the "General First Aid" section. Specific First Aid: Wash skin with soap and water. In case of burns, immediately cool affected skin for as long as possible with cold water. Do not remove clothing if adhering to skin. (ERG, 2024) Source: CAMEO Chemicals
- Note: This chemical does not meet GHS hazard criteria for 78.2% (147 of 188) of all reports. Source: European Chemicals Agency (ECHA)
- Signal: Warning Source: European Chemicals Agency (ECHA)
- GHS Hazard Statements: H315 (21.3%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (21.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] Source: European Chemicals Agency (ECHA)
- Precautionary Statement Codes: P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement) Source: European Chemicals Agency (ECHA)
- ECHA C&L Notifications Summary: Aggregated GHS information provided per 188 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.; Reported as not meeting GHS hazard criteria per 147 of 188 reports by companies.; There are 2 notifications provided by 41 of 188 reports by companies with hazard statement code(s).; Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. Source: European Chemicals Agency (ECHA)
Mapped by: Existing checksum-valid CAS to unique PubChem CID match. Retrieved: 2026-08-31. Open source record
Scientific classifications and hazard annotations provide context and do not replace the market-specific regulatory decision shown above.
Additional source coverage and match status
| Source | Result | Checked |
|---|---|---|
| EMBL-EBI ChEBI | Exact match | 2026-08-31 |
| NIH PubChem PUG-View | Exact match | 2026-08-31 |
A recorded no-match is useful evidence that the source was checked; it is not a claim that the substance does not exist elsewhere.
Retrieved from NIH PubChem on 2026-08-31 by checksum-valid CAS matching. Chemical properties do not replace the regulatory decision on this page.