Basic information
- CAS
109-15-9- Standard SMILES
CCCCCCCCOC(=O)C(C)C- InChIKey
PQCYCHFQWMNQRJ-UHFFFAOYSA-N- Molecular formula
- C12H24O2
- Average molar mass
- 200.32 g/mol
- Monoisotopic mass
- 200.17763
Overview
Octyl 2-methyl-propionyl is a carboxylic ester.
Names & identifiers
- Preferred name
- Octyl isobutyrate
- IUPAC
- octyl 2-methylpropanoate
- English name
- OCTYL ISOBUTYRATE
- Molecular formula
- C12H24O2
- Molecular weight
- 200.32
Names & synonyms
Octyl isobutyrateOctyl 2-methylpropanoateCaprylyl isobutyrateIsobutyric acid, octyl estern-Octyl isobutyratePROPANOIC ACID, 2-METHYL-, OCTYL ESTEROctyl isobutanoateAcetyl 2-methylpropanoateFEMA No. 2808ENT 24265EINECS 203-651-0UNII-T5819VWJ3T
Show more names
FEMA 2808ent24265OctylisobutyratOCLyl IsobutyrateN OCTYL ISOBUTYRATEoctyl2-methylpropanoate
NSC 72024n-Octyl iso-butyrateT5819VWJ3TPropanoic acid, 2-methyl-, acetyl esterAI3-24265NSC-72024OCTYL ISOBUTYRATE [FCC]DTXSID6059364
Database identifiers
- CAS
109-15-9- PubChem CID
- 61024
- DTXSID
DTXSID6059364- ChEBI
CHEBI:179746- UNII
- T5819VWJ3T
- EC Number
- 203-651-0
- Nikkaji
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 9
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 141
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesDensity
FragrancesFragrance Ingredient (Octyl isobutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.853-0.858
Flavoring AgentsEU Flavoring substances
Solubility
very slightly
1 ml in 1 ml 95% alcohol (in ethanol)
Boiling Point
236.00 to 238.00 °C. @ 760.00 mm Hg
245 °C
Refractive Index1.420-1.425
Physical Descriptioncolourless to pale yellow liquid/refreshing, herbaceous odour
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (138 of 138) of all reports.
Not Classified
Aggregated GHS information provided per 138 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Propanoic acid, 2-methyl-, octyl ester
Propanoic acid, 2-methyl-, octyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Propanoic acid, 2-methyl-, octyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
Toxicology
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).
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationPropanoic acid, 2-methyl-, octyl ester: ACTIVE
Applications
DescriptionOctyl isobutyrate has a fruity, fatty fragrance with a soft and humid undertone reminiscent of parsley and fern root with a sweet flavor suggestive of grape. May be prepared by esterification of n-octanol with isobutyric acid.
OccurrenceReported found among the volatile components of hop. Also reported found in grapefruit juice and babaco fruit (Carica pentagona Heilborn).
UsesOctyl isobutyrate is used in imitation Pistacio, Grape, Melon, Peach, Citrus complexes, fruit blends, wine and Liqueur flavors, ect. The concentration is normally about 2 to 4 ppm in the finished product.
Preparation methods
PreparationEsterification of n-octanol with isobutyric acid.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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