CAS 109-15-9PubChem CID 61024
Octyl isobutyrate
Octyl 2-methyl-propionyl is a carboxylic ester. — ChEBI
- IUPAC name
- octyl 2-methylpropanoate
- Molecular formula
- C12H24O2
- Molecular weight
- 200.32 g/mol
- Exact mass
- 200.177630004 Da
- XLogP3
- 4.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen-bond donors
- 0
- Hydrogen-bond acceptors
- 2
- Covalent units
- 1
- Defined stereocentres
- 0
Also known as
Caprylyl isobutyrateIsobutyric acid, octyl estern-Octyl isobutyratePROPANOIC ACID, 2-METHYL-, OCTYL ESTEROctyl isobutanoateAcetyl 2-methylpropanoateFEMA No. 2808ENT 24265
16 more reported names
EINECS 203-651-0UNII-T5819VWJ3TNSC 72024n-Octyl iso-butyrateT5819VWJ3TPropanoic acid, 2-methyl-, acetyl esterAI3-24265NSC-72024OCTYL ISOBUTYRATE [FCC]OCTYL ISOBUTYRATE [FHFI]Isobutyric acid, octyl ester (6CI,7CI,8CI)RefChem:167884203-651-0PQCYCHFQWMNQRJ-UHFFFAOYSA-Noctyl 2-methyl-propionyl; Octyl isobutyrate
External database identifiers
- ChEBI:CHEBI:179746
- EPA DTXSID:DTXSID6059364
Evidence from additional scientific databases
NIH PubChem PUG-View
Exact identifier match61024
Attributed physical-property, hazard, environmental and use annotations.
- Boiling Point: 236.00 to 238.00 °C. @ 760.00 mm Hg Source: Human Metabolome Database (HMDB)
- Boiling Point: 245 °C Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Density: 0.853-0.858 Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Physical Description: colourless to pale yellow liquid/refreshing, herbaceous odour Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Refractive Index: 1.420-1.425 Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Solubility: very slightly Source: Human Metabolome Database (HMDB)
- Solubility: 1 ml in 1 ml 95% alcohol (in ethanol) Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Note: This chemical does not meet GHS hazard criteria for 100% (138 of 138) of all reports. Source: European Chemicals Agency (ECHA)
- GHS Hazard Statements: Not Classified; Reported as not meeting GHS hazard criteria by 138 of 138 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 138 reports by companies from 1 notifications to the ECHA C&L Inventory.; Reported as not meeting GHS hazard criteria per 138 of 138 reports by companies.; There are 0 notifications provided by 0 of 138 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)
- Toxicity Summary: The existing information was reviewed by the independent Expert Panel for Fragrance Safety and supports the use of octyl isobutyrate as described in this safety assessment. Data from read-across analog hexyl isobutyrate (CAS # 2349-07-7) show that octyl isobutyrate is not expected to be genotoxic. Data on analog propyl (2S)-2-(1,1-dimethylpropoxy)-propanoate (CAS # 319002-92-1) provide a calculated Margin of Exposure (MOE) greater than 100 for the repeated dose and reproductive toxicity endpoints. Data from analog hexyl 2-methylbutyrate (CAS # 10032-15-2) provided octyl isobutyrate a No Expected Sensitization Induction Level (NESIL) of 7000 μg/cm2 for the skin sensitization endpoint. It is not expected to be phototoxic/photoallergenic based on an evaluation of thee ultraviolet/visible (UV/Vis) spectra. The local respiratory toxicity endpoint was evaluated using the Threshold of Toxicological Concern (TTC) for a Cramer Class I material, and the exposure to is below the TTC (1.4 mg/day). Source: Pertti (Bert) Hakkinen's Toxicology and Other Annotations
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 |
|---|---|---|
| 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.