プロピオン酸2-(4-メチル-3-シクロヘキセニル)プロパン-2-イル
プロピオン酸p-メンタ-1-エン-8-イル · プロピオン酸α-テルピニル · α,α,4-トリメチル-3-シクロヘキセン-1-メタノールプロパノアート · プロピオン酸2-(4-メチル-3-シクロヘキセニル)プロパン-2-イル · テルピニルプロピオネ-ト · プロピオン酸テルピニル · FEMA 3053 · 3-Cyclohexene-1-methanol,.alpha.,.alpha.,4-trimethyl-,propanoate
識別子と物理属性
| CAS No. | 62395-45-3 |
|---|---|
| 分子式 | C13H22O2 |
| 平均分子量 | 210.31 g/mol |
| 単同位体質量 | 210.16197994 g/mol |
| SMILES | CCC(=O)OC(C)(C)C1CC=C(C)CC1 |
| InChIKey | CMKQOKAXUWQAHG-UHFFFAOYSA-N |
| PubChem CID | 62328 |
| ChEMBL | CHEMBL3188389 |
| ChEBI | CHEBI:174065 |
| EC No. | 201-266-2 |
| DTXSID | DTXSID3044833 |
| 現地名 | プロピオン酸2-(4-メチル-3-シクロヘキセニル)プロパン-2-イル |
化学・物理的性質
| XLogP | 2.9 |
|---|---|
| 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 | 4 |
| 重原子数 | 15 |
| 形式電荷 | 0 |
| 複雑度 | 264 |
| 香料 | Fragrance Ingredient (Terpinyl propionate) -> IFRA transparency List |
| 食品添加物 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 密度 | 0.947-0.9520.949 g/mL at 25 °C(lit.) |
| 香味料 | EU Flavoring substances |
| 溶解度 | soluble in glycerolslightly soluble in propylene glycolinsoluble in watermiscible with alcohol, chloroform, ether, most fixed oils1 ml in 2 ml 80% alcohol (in ethanol)Practically insoluble in water, soluble in alcohol and oils |
| 沸点 | 274.00 to 275.00 °C. @ 760.00 mm Hg240 °C240 °C(lit.) |
| 屈折率 | 1.462-1.468n20/D 1.464(lit.) |
| Physical Description | colourless to slightly yellow liquid with a sweet, floral, herbaceous, lavender-like odour |
| FEMA | 3053 | TERPINYL PROPIONATE |
| 引火点 | 71 °C |
| 外観・状態 | oily liquid |
| 比重 | 0.95 |
| 色 | Colorless |
| 臭い | 100.00%で。ハーブ グリーン 古い木 シトラス ゼラニウム トロピカル |
| においのタイプ | 緑 |
| JECFA Number | 369 |
| 化粧品成分の機能 | 香料 |
| LogP（分配係数） | 4.20 |
| EPAの化学物質情報 | 3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, propanoate (80-27-3) |
化学的特性
Terpinyl propionate has a somewhat floral, lavender note with a bitter flavor
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 98.9% (92 of 93) of all reports.Not ClassifiedAggregated GHS information provided per 93 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| 規制情報 | Chemical: 3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, propanoateChemical: Terpineol, propanoate3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, propanoate: Does not have an individual approval but may be used under an appropriate group standard |
| その他の安全情報 | Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in AustraliaIMAP assessments - 3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, propanoate: Environment tier I assessment |
| Hazard Classes and Categories | Not Classified |
| 水環境危害等級（WGK） | 2 |
| TSCA 収載状態 | TSCA listed |
| 毒性 | Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 1973). |
| 消防法 | 危-4-3-III |
用途
天然物の起源
Reported found in citrus fruit and celery; also the racemic form (dl) has been identified in cardamom.
使用
Alpha-Terpineol propanoate has acquired fame as a modifier for Lavender and Bergamot but it is really no match for Linalyl acetate or Ethyl Iinalyl acetate except that the Terpinyl propionate is very stable in alkaline media. It is therefore often used in soap, where its low cost is also appreciated. It finds a little use in fruit complex flavor compositions, mainly in Citrus fruits, Lime, Spice (Cardamom) etc. The concentration will be about 1 to 10 ppm in the finished product.
製法・合成法
製造方法
By esterification of terpineols.