ブタン酸リナリル
ブタン酸リナリル · 酪酸リナリル · ブタン酸1-エテニル-1,5-ジメチル-4-ヘキセニル · リナリルブチレ-ト · FEMA 2639 · NSC 46144 · Linalylbutyrat · LILYL BUTYRATE
識別子と物理属性
| CAS No. | 78-36-4 |
|---|---|
| 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)CCC |
| InChIKey | FHLGUOHLUFIAAA-UHFFFAOYSA-N |
| PubChem CID | 62321 |
| ChEBI | CHEBI:171782 |
| EC No. | 201-109-8 |
| DTXSID | DTXSID20861635 |
| 現地名 | ブタン酸リナリル |
化学・物理的性質
| XLogP | 4.1 |
|---|---|
| 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 | 8 |
| 重原子数 | 16 |
| 形式電荷 | 0 |
| 複雑度 | 262 |
| 香料 | Fragrance Ingredient (Linalyl butyrate) -> IFRA transparency List |
| 食品添加物 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 密度 | 0.855-0.9050.892 g/mL at 25 °C(lit.) |
| 香味料 | EU Flavoring substances |
| 溶解度 | soluble in alcohols and oils, slightly soluble in water1 ml in 3 ml 80% alcohol (in ethanol)Almost insoluble in water, soluble in alcohol and oils |
| 沸点 | 220.00 to 222.00 °C. @ 760.00 mm Hg232 °C80-82 °C0.2 mm Hg(lit.) |
| 屈折率 | 1.451-1.456n20/D 1.45(lit.) |
| Physical Description | Liquidcolourless or yellowish liquid with a heavy-fruity, sweet, pear-like odour |
| FEMA | 2639 | LINALYL BUTYRATE |
| 引火点 | 218 °F |
| 外観・状態 | clear liquid |
| 色 | Colorless to Almost colorless |
| 比重 | 0.90 |
| 臭い | 100.00%で。ベルガモット フルーティー バナナ ベリー |
| においのタイプ | 花柄 |
| 由来生物 | synthetic |
| JECFA Number | 361 |
| 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/C14H24O2/c1-6-9-13(15)16-14(5,7-2)11-8-10-12(3)4/h7,10H,2,6,8-9,11H2,1,3-5H3 |
| InChIKey | FHLGUOHLUFIAAA-UHFFFAOYSA-N |
| SMILES | CCCC(=O)OC(C)(CC\C=C(\C)C)C=C |
| LogP（分配係数） | 4.90 |
| EPAの化学物質情報 | Butanoic acid, 1-ethenyl-1,5-dimethyl-4-hexenyl ester (78-36-4) |
化学的特性
Linalyl Butyrate is a liquid with a fruity bergamot note and a subdued animalic tone. It is used in lavender perfumes and in many blossom compositions.
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 86.9% (273 of 314) of all reports.H411 (12.7%): 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 314 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| 規制情報 | Chemical: Butanoic acid, 1-ethenyl-1,5-dimethyl-4-hexenyl esterRegulation (EC) No 1831/2003 (amended)Butanoic acid, 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 (12.7%) |
| 水環境危害等級（WGK） | 2 |
| TSCA 収載状態 | TSCA listed |
| 税関コード | 2915.60.5000 |
| 化審法 | (2)-763 |
| 消防法 | 危-4-3-III |
| 危険等級 | Aquatic Chronic 2 |
| 貯蔵分類 | 10 - Combustible liquids |
用途
説明
Linalyl butyrate has a fruity note with a bergamot-like undertone. The flavor reminiscent of certain types of honey on dilution. It is moderately stable.
天然物の起源
Reported found in the oil of Artemisia porrecta var. coerulea, lavender oil and kumquat peel oil.
使用
Linalyl butyrate finds use in perfume compositions mainly for Lavender notes in Colognes (Citrus-colognes), Fougères, and in many types of Lilac, Muguet, Cassie, Peony and other floral bases. It is furthermore used in flavor compositions for imitation Banana, Butter, Grape, Honey, Loganberry, Melon, Peach, Pear, Pineapple, Plum, and in Caramel flavors, Citrus blends, fruit complexes, Spice blends, Nut flavors, Rose or other floral types, etc. The concentration is normally low, about 0.1 up to 15 ppm in the finished product.
製法・合成法
製造方法
Analogous to that of geranyl butyrate.