3-Phenylpropyl isobutyrate
3-phenyl propyl isobutyrate has been reported in Chamaemelum nobile with data available. — LOTUS - the natural products occurrence database
- IUPAC name
- 3-phenylpropyl 2-methylpropanoate
- Molecular formula
- C13H18O2
- Molecular weight
- 206.28 g/mol
- Exact mass
- 206.130679813 Da
- XLogP3
- 3.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen-bond donors
- 0
- Hydrogen-bond acceptors
- 2
- Covalent units
- 1
- Defined stereocentres
- 0
Also known as
16 more reported names
External database identifiers
- EPA DTXSID:DTXSID7059276
- PubMed:21851849
Evidence from additional scientific databases
NIH PubChem PUG-View
Attributed physical-property, hazard, environmental and use annotations.
- Boiling Point: 282.00 °C. @ 760.00 mm Hg Source: Human Metabolome Database (HMDB)
- Boiling Point: 258 °C Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Density: 0.975-0.981 Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Physical Description: Colourless liquid, fruity-balsamic sweet odour Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Refractive Index: 1.483-1.493 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: miscible (in ethanol) Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Note: This chemical does not meet GHS hazard criteria for 100% (235 of 235) of all reports. Source: European Chemicals Agency (ECHA)
- GHS Hazard Statements: Not Classified; Reported as not meeting GHS hazard criteria by 235 of 235 companies. 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 235 reports by companies from 1 notifications to the ECHA C&L Inventory.; Reported as not meeting GHS hazard criteria per 235 of 235 reports by companies.; There are 0 notifications provided by 0 of 235 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 | No exact record | 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.