CAS 102-19-2PubChem CID 7600
Isoamyl phenylacetate
3-Methylbutyl phenylacetate is a member of benzenes. — ChEBI
- IUPAC name
- 3-methylbutyl 2-phenylacetate
- 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
Isopentyl phenylacetateBenzeneacetic acid, 3-methylbutyl ester3-Methylbutyl phenylacetateIsoamyl alpha-toluateFEMA No. 2081isoamyl phenyl acetateNSC 60582UNII-E5RHQ50DDC
16 more reported names
E5RHQ50DDCEINECS 203-012-6BRN 1951778iso-Amyl phenylacetateAI3-36555NSC-60582FEMA 2081ISOAMYL PHENYLACETATE [FHFI]ISOAMYL PHENYL ACETATE [FCC]RefChem:1490053-Methylbutyl phenylacetic acid3-Methylbutyl 2-phenylacetic acidInChI=1/C13H18O2/c1-11(2)8-9-15-13(14)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2HQWBQBUWZZBUFHN-UHFFFAOYSA-NIsopentyl 2-phenylacetatePhenylacetic acid isoamyl ester
External database identifiers
- ChEBI:CHEBI:191542
- EPA DTXSID:DTXSID2044501
Evidence from additional scientific databases
EMBL-EBI ChEBI
Exact identifier matchCHEBI:191542
3-Methylbutyl phenylacetate
- Formula
- C13H18O2
- Average mass
- 206.285 g/mol
- Monoisotopic mass
- 206.13068 Da
- Formal charge
- 0
- benzenes — is a (CHEBI:22712)
- benzenes — is a (CHEBI:22712)
Additional curated names
3-methylbutyl 2-phenylacetate
Cross-references from this source
- CAS: 102-19-2 — ChemIDplus
- MANUAL_X_REF: 7318 — ChemSpider
- MANUAL_X_REF: D91902 — KEGG DRUG
- MANUAL_X_REF: HMDB0035008 — HMDB
Mapped by: Exact CAS cross-reference in the ChEBI compound record. Retrieved: 2026-08-31. Open source record
NIH PubChem PUG-View
Exact identifier match7600
Attributed physical-property, hazard, environmental and use annotations.
- Boiling Point: 268.00 °C. @ 760.00 mm Hg Source: Human Metabolome Database (HMDB)
- Boiling Point: 268 °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)
- LogP: 3.870 Source: Human Metabolome Database (HMDB)
- Physical Description: Liquid Source: EPA Chemical Data Reporting (CDR)
- Physical Description: Colourless liquid; sweet musky animal odour with fruity balsamic undertone reminiscent of fresh cocoa beans Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Refractive Index: 1.483-1.490 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 1 mL 95% ethanol (in ethanol) Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Note: This chemical does not meet GHS hazard criteria for 97.1% (1598 of 1646) of all reports. Source: European Chemicals Agency (ECHA)
- GHS Hazard Statements: Not Classified; Reported as not meeting GHS hazard criteria by 1598 of 1646 companies (only 2.9% 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 1646 reports by companies from 4 notifications to the ECHA C&L Inventory.; Reported as not meeting GHS hazard criteria per 1598 of 1646 reports by companies.; There are 3 notifications provided by 48 of 1646 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)
- 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.