酪酸イソアミル
酪酸イソアミル · ブタン酸イソペンチル · イソアミルブチラート · 酪酸イソペンチル · 酪酸3-メチルブチル · イソペンチルブチラート · イソアミル=ブチラート · ブタン酸3-メチルブチル
識別子と物理属性
| CAS No. | 106-27-4 |
|---|---|
| 分子式 | C9H18O2 |
| 平均分子量 | 158.24 g/mol |
| 単同位体質量 | 158.13067982 g/mol |
| SMILES | CCCC(=O)OCCC(C)C |
| InChIKey | PQLMXFQTAMDXIZ-UHFFFAOYSA-N |
| PubChem CID | 7795 |
| ChEMBL | CHEMBL3187370 |
| ChEBI | CHEBI:87422 |
| EC No. | 203-380-8 |
| DTXSID | DTXSID3042059 |
| 現地名 | 酪酸イソアミル |
化学・物理的性質
| XLogP | 2.6 |
|---|---|
| 極性表面積 | 26.3 |
| 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 | 6 |
| 重原子数 | 11 |
| 形式電荷 | 0 |
| 複雑度 | 108 |
| 脂質 | Fatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710] |
| SpringerMaterials Properties | Boiling point |
| 香料 | Fragrance Ingredient (Isoamyl butyrate) -> IFRA transparency List |
| LogP（分配係数） | 3.250 |
| 食品添加物 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 密度 | 0.861 - 0.8660.862 g/mL at 25 °C (lit.) |
| 香味料 | EU Flavoring substances |
| 溶解度 | 118 mg/L @ 25 °C (exp)Soluble in ethanol and most fixed oils, insoluble in glycerol, propylene glycol and water1ml in 4ml 70% ethanol (in ethanol)0.5g/l184.7mg/L at 20℃ |
| 沸点 | 179.00 °C. @ 760.00 mm Hg179 °C184-185 °C (lit.) |
| 融点 | -73.2 °C-73 °C |
| 屈折率 | 1.409 - 1.414n20/D 1.411(lit.) |
| Physical Description | LiquidColourless liquid with a fruity odour |
| 蒸気密度 | 5.45 (vs air) |
| 蒸気圧 | 1.1 hPa (20 °C) |
| FEMA | 2060 | ISOAMYL BUTYRATE |
| 引火点 | 136 °F |
| 貯蔵条件 | Store below +30°C. |
| 外観・状態 | liquid |
| 色 | Colorless to Almost colorless |
| 比重 | 0.866 (20/4℃) |
| 臭い | 100.00%で。フルーティーグリーンアプリコット梨バナナ |
| においのタイプ | フルーティーな |
| 由来生物 | synthetic |
| Merck | 14,5115 |
| JECFA Number | 45 |
| ヘンリー定数 | 1.1×10-2 mol/(m3Pa) at 25℃, Brockbank (2013) |
| 誘電率 | 3.9(20℃) |
| 主な用途 | フレーバーそして香料 |
| 化粧品成分の機能 | 香料 |
| InChI | 1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3 |
| InChIKey | PQLMXFQTAMDXIZ-UHFFFAOYSA-N |
| SMILES | CCCC(=O)OCCC(C)C |
| LogP（分配係数） | 3.99 at 22.4℃ |
| CAS データベース | 106-27-4(CAS DataBase Reference) |
| NISTの化学物質情報 | Butanoic acid, 3-methylbutyl ester(106-27-4) |
| EPAの化学物質情報 | Isoamyl butyrate (106-27-4) |
化学的特性
Isoamyl Butyrate is a liquid with strongly fruity odor that occurs, for example, in banana. It is used mainly in fruit flavors.
安全性と法規制
| GHS 分類 | WarningH226 (98.6%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P273, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1927 reports by companies from 18 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H226: Flammable liquid and vapor [Warning Flammable liquids] |
|---|---|
| 規制情報 | Chemical: Butanoic acid, 3-methylbutyl esterRegulation (EC) No 1831/2003 (amended)Butanoic acid, 3-methylbutyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 3-methylbutyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)REACH registered substance: 3-methylbutyl butyrate (EC: 203-380-8)Isoamyl butyrate: Does not have an individual approval but may be used under an appropriate group standard |
| その他の安全情報 | IMAP assessments - Butanoic acid, 3-methylbutyl ester: Human health tier I assessment |
| Hazard Classes and Categories | Flam. Liq. 3 (98.6%)Flammable liquids - Category 3 |
| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
| 水環境危害等級（WGK） | 1 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | ET5034000 |
| 輸送番号（UN） | UN 3272 3/PG 3 |
| 毒性 | LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg |
| 税関コード | 29156019 |
| 危険文句（R） | 36/37/38 |
| 化審法 | (2)-779 |
| 消防法 | 危-4-2-III |
用途
用途
果実フレーバー、化粧品香料、風味の抽出剤、酢酸繊維素の溶剤や可塑剤
用途
香料材料。
説明
Isoamyl butyrate has a strong, characteristic, fruity (pear-like) odor and a sweet, corresponding taste. Usually prepared by esterification of commercial isoamyl alcohols with butyric acid by heating in the presence of TwitchelFs reagent; or by fermentation from butyric acid and isoamyl alcohol.
天然物の起源
Reported found in the oil of Eucalyptus macarthuri and in coconut oil. Also reported found in apple, apricot, banana, kumquat peel oil, guava, grapes, melon, strawberry, tomato, cheeses, beer, cognac, rum, Scotch whiskey, cider, grape wines, port, honey, yellow passion fruit, plum, mango, plum wine, cashew apple, cherimoya, bilberry wine, mountain papaya, Roman chamomile, mastic gum leaf and fruit oil.
使用
Isoamyl Butyrate is a synthetic flavoring agent that is a stable, col- orless liquid of strong fruity odor. it is usually prepared by esterifica- tion of isoamyl alcohols with butyric acid. it is soluble in most fixed oils and mineral oil and is insoluble in glycerin and propylene gly- col. storage should be in glass, tin, or resin-lined containers. it is used in fruit flavors such as pineapple, raspberry, and strawberry and has application in dessert gels, puddings, and baked goods at 50–60 ppm.
一般的な説明
Natural occurrence: Melon, papaya, hop oil, grape brandy, bourbon whiskey, honey, jack fruit.
製法・合成法
製造方法
Usually prepared by esterification of commercial isoamyl alcohols with butyric acid by heating in the presence of Twitchell’s reagent; or by fermentation from butyric acid and isoamyl alcohol