基本情報
- CAS
109-15-9- 標準SMILES
CCCCCCCCOC(=O)C(C)C- InChIKey
PQCYCHFQWMNQRJ-UHFFFAOYSA-N- 分子式
- C12H24O2
- 平均分子量
- 200.32 g/mol
- 単同位体質量
- 200.17763
概要
Octyl 2-methyl-propionyl is a carboxylic ester.
名称と識別子
- 優先名称
- Octyl isobutyrate
- IUPAC
- octyl 2-methylpropanoate
- 現地名
- イソ酪酸オクチル
- 英語名
- OCTYL ISOBUTYRATE
- 分子式
- C12H24O2
- 分子量
- 200.32
名称と別名
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
名称をさらに表示
イソ酪酸オクチルオクチルイソブチレ-トFEMA 2808ent24265OctylisobutyratOCLyl IsobutyrateN OCTYL ISOBUTYRATEoctyl2-methylpropanoate
NSC 72024n-Octyl iso-butyrateT5819VWJ3TPropanoic acid, 2-methyl-, acetyl esterAI3-24265NSC-72024OCTYL ISOBUTYRATE [FCC]DTXSID6059364
データベース識別子
- CAS
109-15-9- PubChem CID
- 61024
- DTXSID
DTXSID6059364- ChEBI
CHEBI:179746- UNII
- T5819VWJ3T
- EC Number
- 203-651-0
- Nikkaji
- J99.606H
物性
構造計算による物性
- XLogP
- 4.5
- 極性表面積
- 26.3 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 9
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 141
実験および物理化学的性質
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
物理化学的性質
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
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.
危険有害性情報
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
毒性情報
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).
化学と産業
薬理情報
Cellular LocationsExtracellular
用途と製造
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
応用分野
説明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.
天然物の起源Reported found among the volatile components of hop. Also reported found in grapefruit juice and babaco fruit (Carica pentagona Heilborn).
使用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.
調製方法
製造方法Esterification of n-octanol with isobutyric acid.
上流・下流製品情報
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