- IUPAC name
- butyl 3-methylbutanoate
- Molecular formula
- C9H18O2
- Molecular weight
- 158.24 g/mol
- Exact mass
- 158.130679813 Da
- XLogP3
- 2.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen-bond donors
- 0
- Hydrogen-bond acceptors
- 2
- Covalent units
- 1
- Defined stereocentres
- 0
Also known as
Butyl isopentanoaten-Butyl isovalerate1-Butyl isovalerateButyl isovalerianateButyl 3-methylbutyrateButanoic acid, 3-methyl-, butyl esterIsovaleric acid, butyl estern-Butyl isopentanoate
16 more reported names
n-Butyl 3-methylbutanoateFEMA No. 2218Butyl isovalerate (natural)4UX6V9QM2Jn-Butyl iso-valerateNSC 6187HSDB 6383UNII-4UX6V9QM2JEINECS 203-654-7BRN 1752803BUTYL 3-METHYL BUTYRATE3-Methylbutyric acid butyl esterAI3-33584NSC-6187BUTYL ISOVALERATE [FCC]BUTYL 3-METHYL BUTANOATE
External database identifiers
- ChEBI:CHEBI:89723
- EPA DTXSID:DTXSID9047621
Evidence from additional scientific databases
NIH PubChem PUG-View
Exact identifier match7981
Attributed physical-property, hazard, environmental and use annotations.
- Boiling Point: 150 °C Source: Hazardous Substances Data Bank (HSDB)
- Boiling Point: 174.00 to 175.00 °C. @ 760.00 mm Hg Source: Human Metabolome Database (HMDB)
- Boiling Point: 175 °C Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Color/Form: Liquid Source: Hazardous Substances Data Bank (HSDB)
- Density: 0.87 Source: Hazardous Substances Data Bank (HSDB)
- Density: 0.856-0.859 Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Flash Point: 53 °C Source: Hazardous Substances Data Bank (HSDB)
- Physical Description: Liquid; [HSDB] Colorless pale yellow liquid with an odor of sweet apples; [MSDSonline] Source: Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
- Physical Description: colourless to pale yellow liquid/fruity odour Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Refractive Index: 1.407-1.411 Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Solubility: Insol in water; sol in most organic solvents Source: Hazardous Substances Data Bank (HSDB)
- Solubility: soluble in organic solvents, alcohol; insoluble inwater Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Solubility: 1 ml in 1 ml 95% alcohol (in ethanol) Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Signal: Warning Source: European Chemicals Agency (ECHA)
- GHS Hazard Statements: H226 (97.4%): Flammable liquid and vapor [Warning Flammable liquids] Source: European Chemicals Agency (ECHA)
- Precautionary Statement Codes: P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement) Source: European Chemicals Agency (ECHA)
- ECHA C&L Notifications Summary: Aggregated GHS information provided per 1684 reports by companies from 7 notifications to the ECHA C&L Inventory.; 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)
- NFPA Health Rating: 0 - Materials that, under emergency conditions, would offer no hazard beyond that of ordinary combustible materials. Source: Hazardous Substances Data Bank (HSDB)
- NFPA Fire Rating: 2 - Materials that must be moderately heated or exposed to relatively high ambient temperatures before ignition can occur. Materials would not under normal conditions form hazardous atmospheres with air, but under high ambient temperatures or under moderate heating could release vapor in sufficient quantities to produce hazardous atmospheres with air. Source: Hazardous Substances Data Bank (HSDB)
- NFPA Instability Rating: 0 - Materials that in themselves are normally stable, even under fire conditions. Source: Hazardous Substances Data Bank (HSDB)
- Sources/Uses: Reportedly present in the oils of two Australian plants; Used as flavoring ingredient; [HSDB] Source: Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
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 |
|---|---|---|
| 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.