Phenethyl isobutyrate
Phenethyl isobutyrate is a carboxylic ester obtained by the formal condensation of 2-phenylethanol with isobutyric acid. It has a role as a metabolite. It is functionally related to an isobutyric acid and a 2-phenylethanol. — ChEBI
- IUPAC name
- 2-phenylethyl 2-methylpropanoate
- Molecular formula
- C12H16O2
- Molecular weight
- 192.25 g/mol
- Exact mass
- 192.115029749 Da
- XLogP3
- 3.3
- 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:87409
- ChEMBL:CHEMBL3184929
- EPA DTXSID:DTXSID7044764
- PubMed:22406563
Evidence from additional scientific databases
EMBL-EBI ChEBI
phenethyl isobutyrate
A carboxylic ester obtained by the formal condensation of 2-phenylethanol with isobutyric acid.
- Formula
- C12H16O2
- Average mass
- 192.258 g/mol
- Monoisotopic mass
- 192.11503 Da
- Formal charge
- 0
- carboxylic ester — is a (CHEBI:33308)
- metabolite — has role (CHEBI:25212)
- 2-phenylethanol — has functional parent (CHEBI:49000)
- isobutyric acid — has functional parent (CHEBI:16135)
- metabolite — has role (CHEBI:25212)
- carboxylic ester — is a (CHEBI:33308)
Additional curated names
Cross-references from this source
Mapped by: Exact CAS cross-reference in the ChEBI compound record. Source updated: 2015-08-28. Retrieved: 2026-08-31. Open source record
NIH PubChem PUG-View
Attributed physical-property, hazard, environmental and use annotations.
- Boiling Point: 230.00 °C. @ 760.00 mm Hg Source: Human Metabolome Database (HMDB)
- Boiling Point: 230 °C Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Density: 0.987-0.990 Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Physical Description: Colourless to slighty yellow liquid; fruity-rosy odour Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Refractive Index: 1.485-1.490 Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Solubility: Insoluble in water; soluble in oils Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Solubility: 1 mL in 3 Ml 80% ethanol (in ethanol) Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Note: This chemical does not meet GHS hazard criteria for > 99.9% (1663 of 1664) of all reports. Source: European Chemicals Agency (ECHA)
- GHS Hazard Statements: Not Classified; Reported as not meeting GHS hazard criteria by 1663 of 1664 companies (only < 0.1% companies provided GHS information). For more detailed information, please visit ECHA C&L website. Source: European Chemicals Agency (ECHA)
- ECHA C&L Notifications Summary: Aggregated GHS information provided per 1664 reports by companies from 3 notifications to the ECHA C&L Inventory.; Reported as not meeting GHS hazard criteria per 1663 of 1664 reports by companies.; There is 1 notification provided by 1 of 1664 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.