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Octylisobutyrat
FEMA 2808 · ent24265 · ENT 24265 · Octylisobutyrat · OCLyl Isobutyrate · OCTYL ISOBUTYRATE · octyl isobutanoate · N OCTYL ISOBUTYRATE
Identifikatoren & physikalische Daten
| CAS No. | 109-15-9 |
|---|---|
| Summenformel | C12H24O2 |
| Durchschnittliche Molmasse | 200,32 g/mol |
| Monoisotopische Masse | 200,17763 g/mol |
| SMILES | CCCCCCCCOC(=O)C(C)C |
| InChIKey | PQCYCHFQWMNQRJ-UHFFFAOYSA-N |
| PubChem CID | 61024 |
| ChEBI | CHEBI:179746 |
| EC No. | 203-651-0 |
| DTXSID | DTXSID6059364 |
| Lokaler Name | Octylisobutyrat |
Chemische & physikalische Eigenschaften
| XLogP | 4,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 9 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 141 |
| Lipide | Fatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710] |
| SpringerMaterials Properties | Density |
| Duftstoffe | Fragrance Ingredient (Octyl isobutyrate) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.853-0.8580.856 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | very slightly1 ml in 1 ml 95% alcohol (in ethanol) |
| Siedepunkt | 236.00 to 238.00 °C. @ 760.00 mm Hg245 °C245 °C(lit.) |
| Brechungsindex | 1.420-1.425n20/D 1.421(lit.) |
| Physical Description | colourless to pale yellow liquid/refreshing, herbaceous odour |
| Schmelzpunkt | -56°C (estimate) |
| FEMA | 2808 | OCTYL ISOBUTYRATE |
| Flammpunkt | 206 °F |
| Farbe | A colourless liquid. |
| Geruch | at 100.00 %. oily green waxy soapy clean fruity creamy |
| Geruchsart | waxy |
| JECFA Number | 192 |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| LogP (Verteilungskoeffizient) | 4.78 |
| EPA chemische Informationen | Propanoic acid, 2-methyl-, octyl ester (109-15-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 100% (138 of 138) of all reports.Not ClassifiedAggregated GHS information provided per 138 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Propanoic acid, 2-methyl-, octyl esterPropanoic acid, 2-methyl-, octyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Propanoic acid, 2-methyl-, octyl ester: Human health tier I assessment |
| Hazard Classes and Categories | Not Classified |
| Toxizitätsübersicht | 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). |
| Environmental Fate/Exposure 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. It was found not to be Persistent, Bioaccumulative, and Toxic (PBT) as per the International Fragrance Association (IFRA) Environmental Standards, and its risk quotients, based on its current volume of use in Europe and North America (i.e., Predicted Environmental Concentration/Predicted No Effect Concentration [PEC/PNEC]), are less than 1. |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| RTECS-Nr. | UA2466375 |
| Toxizität | Both the acute oral LD50 in rats and the acute dermal LD50 in rabbits exceeded 5 g/kg (Levenstein, 1974). |
Anwendungen & Verwendung
Beschreibung
Octyl 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.
Occurrence
Reported found among the volatile components of hop. Also reported found in grapefruit juice and babaco fruit (Carica pentagona Heilborn).
Verwenden
Octyl 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.
Herstellung & Synthese
synthetische
Esterification of n-octanol with isobutyric acid.