イソ酪酸リナリル
リナロールイソブチラート · イソ酪酸1,5-ジメチル-1-ビニル-4-ヘキセニル · 2-メチルプロピオン酸1,5-ジメチル-1-ビニル-4-ヘキセニル · リナリルイソブチラート · イソ酪酸リナリル · リナリルイソブチレ-ト · 3，7-ジメチルオクタ-1，6-ジエン-3-イル＝イソブチラート · FEMA 2640
識別子と物理属性
| CAS No. | 78-35-3 |
|---|---|
| 分子式 | C14H24O2 |
| 平均分子量 | 224.34 g/mol |
| 単同位体質量 | 224.17763 g/mol |
| SMILES | C=CC(C)(CCC=C(C)C)OC(=O)C(C)C |
| InChIKey | JZIARAQCPRDGAC-UHFFFAOYSA-N |
| PubChem CID | 6532 |
| ChEMBL | CHEMBL3185164 |
| ChEBI | CHEBI:171776 |
| EC No. | 201-108-2 |
| DTXSID | DTXSID6047490 |
| 現地名 | イソ酪酸リナリル |
化学・物理的性質
| XLogP | 4.3 |
|---|---|
| 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 | 7 |
| 重原子数 | 16 |
| 形式電荷 | 0 |
| 複雑度 | 272 |
| 香料 | Fragrance Ingredient (Linalyl isobutyrate) -> IFRA transparency List |
| 食品添加物 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 密度 | 0.882-0.8881.0013 (rough estimate) |
| 香味料 | EU Flavoring substances |
| 溶解度 | 10 mg/L @ 20 °C (exp)insoluble in watermiscible with alcohol and ether1 ml in 3 ml 80% alcohol (in ethanol) |
| 沸点 | 228.00 to 230.00 °C. @ 760.00 mm Hg230 °C305.75°C (rough estimate) |
| 融点 | < 25 °C |
| 屈折率 | 1.446-1.4511.4576 (estimate) |
| Physical Description | Solidcolourless to slightly yellow liquid with a sweet, fresh, rosy odour |
| 蒸気圧 | 3.5-6.1Pa at 20-25℃ |
| FEMA | 2640 | LINALYL ISOBUTYRATE |
| 臭い | 100.00%で。ライトフルーティーラベンダーウッディベルガモット |
| においのタイプ | フルーティーな |
| JECFA Number | 362 |
| 化粧品成分の機能 | 香料 |
| LogP（分配係数） | 5.5 at 30℃ and pH7 |
| NISTの化学物質情報 | Linalyl isobutyrate(78-35-3) |
| EPAの化学物質情報 | 3,7-Dimethyl-1,6-octadien-3-ol isobutyrate (78-35-3) |
化学的特性
Linalyl Isobutyrate has a fresh, fruity lavender odor,which is more refined than that of the butyrate. It is used in lavender compositions and in several floral notes.
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 17.1% (276 of 1615) of reports.H411 (82.9%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P273, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1615 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| 規制情報 | Chemical: Propanoic acid, 2-methyl-, 1-ethenyl-1,5-dimethyl-4-hexenylesterRegulation (EC) No 1831/2003 (amended)REACH registered substance: 1,5-dimethyl-1-vinylhex-4-enyl isobutyrate (EC: 201-108-2)Propanoic acid, 2-methyl-, 1-ethenyl-1,5-dimethyl-4-hexenyl ester: 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 - Simple esters of linalool: Human health tier II assessment |
| Hazard Classes and Categories | Aquatic Chronic 2 (82.9%) |
| TSCA 収載状態 | TSCA listed |
用途
説明
Linalyl isobutyrate has a light, fruity odor with a lavender note and a sweet flavor reminiscent of black currant. May be synthe sized by esterification of linalool with isobutyric anhydride.
天然物の起源
Reported found in the essential oil of Ceylon cinnamon and in lavender oil; a dextrorotatory form has been reported in the oil from leaves of Agathosoma gnidioides and sour cherry.
使用
Linalyl Isobutyrate is a flavoring agent that is a liquid, slightly yellow in color with a fruity odor. it is miscible in alcohol, ether, and chloroform, and insoluble in water. it is obtained by chemical synthesis. it is also termed 3,7-dimethyl-2,6-octadien-3-yl isobutrate.
製法・合成法
製造方法
By esterification of linalool with isobutyric anhydride.