CAS 106-27-4PubChem CID 7795
Isoamyl butyrate
Isoamyl butyrate is the butanoate ester of isoamylol. It has a role as a metabolite. It is functionally related to an isoamylol. — ChEBI
- IUPAC name
- 3-methylbutyl butanoate
- 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
Isopentyl butyrateButanoic acid, 3-methylbutyl esterISOPENTYL BUTANOATEIsoamyl butanoate3-Methylbutyl butyrateButyric acid, isopentyl esterIsoamyl-n-butyrateIsopentyl alcohol, butyrate
16 more reported names
FEMA No. 20603-Methyl-1-butyl butanoate505AFM77VUNSC-6548CHEBI:87422RefChem:148996203-380-8Butyric Acid Isoamyl EsterIsoamyl butylatebutyric acid isopentyl esterIsopentyl-n-butyrateWE(4:0(3Me)/4:0)isoamylbutyrateButyric acid isoamylesterIsoamyl butyrate (natural)CCRIS 6556
External database identifiers
- ChEBI:CHEBI:87422
- ChEMBL:CHEMBL3187370
- EPA DTXSID:DTXSID3042059
- PubMed:22389769
- PubMed:21858265
- PubMed:20069833
- PubMed:20055483
- PubMed:19064096
- PubMed:16555133
- PubMed:12512589
- PubMed:11410282
Evidence from additional scientific databases
EMBL-EBI ChEBI
Exact identifier matchCHEBI:87422
isoamyl butyrate
The butanoate ester of isoamylol.
- Formula
- C9H18O2
- Average mass
- 158.241 g/mol
- Monoisotopic mass
- 158.13068 Da
- Formal charge
- 0
- butyrate ester — is a (CHEBI:50477)
- metabolite — has role (CHEBI:25212)
- isoamylol — has functional parent (CHEBI:15837)
- metabolite — has role (CHEBI:25212)
- butyrate ester — is a (CHEBI:50477)
Additional curated names
3-methylbutyl butanoatebutyric acid isopentyl esterIsoamyl butanoateIsopentyl butanoateisopentyl butyrate
Cross-references from this source
- CAS: 106-27-4 — ChemIDplus
- CAS: 106-27-4 — NIST Chemistry WebBook
- REGISTRY_NUMBER: 1702557 — Reaxys
- MANUAL_X_REF: HMDB0040221 — HMDB
Mapped by: Exact CAS cross-reference in the ChEBI compound record. Source updated: 2015-10-23. Retrieved: 2026-08-31. Open source record
NIH PubChem PUG-View
Exact identifier match7795
Attributed physical-property, hazard, environmental and use annotations.
- Boiling Point: 179.00 °C. @ 760.00 mm Hg Source: Human Metabolome Database (HMDB)
- Boiling Point: 179 °C Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Density: 0.861 - 0.866 Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- LogP: 3.250 Source: Human Metabolome Database (HMDB)
- Melting Point: -73.2 °C Source: Human Metabolome Database (HMDB)
- Physical Description: Liquid Source: EPA Chemical Data Reporting (CDR)
- Physical Description: Liquid Source: Human Metabolome Database (HMDB)
- Physical Description: Colourless liquid with a fruity odour Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Refractive Index: 1.409 - 1.414 Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Solubility: 118 mg/L @ 25 °C (exp) Source: Human Metabolome Database (HMDB)
- Solubility: Soluble in ethanol and most fixed oils, insoluble in glycerol, propylene glycol and water Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Solubility: 1ml in 4ml 70% ethanol (in ethanol) Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Carcinogen Classification: No indication of carcinogenicity to humans (not listed by IARC). Source: Toxin and Toxin Target Database (T3DB)
- Signal: Warning Source: European Chemicals Agency (ECHA)
- GHS Hazard Statements: H226 (98.6%): Flammable liquid and vapor [Warning Flammable liquids]; H412 (94.3%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] Source: European Chemicals Agency (ECHA)
- Precautionary Statement Codes: P210, P233, P240, P241, P242, P243, P273, 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 1927 reports by companies from 18 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.; 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)
- Signal: Warning Source: NITE-CMC
- GHS Hazard Statements: H226: Flammable liquid and vapor [Warning Flammable liquids] Source: NITE-CMC
- 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: NITE-CMC
- Consumer Uses: Fragrance Source: EPA Chemical Data Reporting (CDR)
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.