Benzyl isobutyrate
Phenylmethyl 2-methylpropanoate is a carboxylic ester. It is functionally related to a benzyl alcohol. — ChEBI
- IUPAC name
- benzyl 2-methylpropanoate
- Molecular formula
- C11H14O2
- Molecular weight
- 178.23 g/mol
- Exact mass
- 178.099379685 Da
- XLogP3
- 3.0
- 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:173823
- ChEMBL:CHEMBL3561355
- EPA DTXSID:DTXSID6047602
- PubMed:22406205
Evidence from additional scientific databases
EMBL-EBI ChEBI
Phenylmethyl 2-methylpropanoate
- Formula
- C11H14O2
- Average mass
- 178.231 g/mol
- Monoisotopic mass
- 178.09938 Da
- Formal charge
- 0
- carboxylic ester — is a (CHEBI:33308)
- benzyl alcohol — has functional parent (CHEBI:17987)
- carboxylic ester — is a (CHEBI:33308)
Additional curated names
Cross-references from this source
- CAS: 103-28-6 — ChemIDplus
- MANUAL_X_REF: 7363 — ChemSpider
- MANUAL_X_REF: HMDB0031250 — HMDB
Mapped by: Exact CAS cross-reference in the ChEBI compound record. Retrieved: 2026-08-31. Open source record
NIH PubChem PUG-View
Attributed physical-property, hazard, environmental and use annotations.
- Boiling Point: 229.00 to 230.00 °C. @ 760.00 mm Hg Source: Human Metabolome Database (HMDB)
- Boiling Point: 229 °C Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Density: 1.000-1.006 Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Physical Description: Liquid Source: Human Metabolome Database (HMDB)
- Physical Description: colourless liquid with a fresh, fruity-floral odour Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Refractive Index: 1.488-1.492 Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Solubility: insoluble in water and glycerin, soluble in organic solvents, oils Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Solubility: miscible at room temperature (in ethanol) Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Note: This chemical does not meet GHS hazard criteria for 96% (1604 of 1670) of all reports. Source: European Chemicals Agency (ECHA)
- GHS Hazard Statements: Not Classified; Reported as not meeting GHS hazard criteria by 1604 of 1670 companies (only 4% 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 1670 reports by companies from 3 notifications to the ECHA C&L Inventory.; Reported as not meeting GHS hazard criteria per 1604 of 1670 reports by companies.; There are 2 notifications provided by 66 of 1670 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.