酢酸 シトロネリル
酢酸 シトロネリル · 酢酸シトロネリル · 3,7-ジメチル-6-オクテン-1-オール=アセタート · シトロネリル=アセタート · シトロネロールアセタート · 酢酸3,7-ジメチル-6-オクテン-1-イル · 酢酸3,7-ジメチル-6-オクテニル · 3,7-ジメチル-6-オクテン-1-イルアセタート
識別子と物理属性
| CAS No. | 150-84-5 |
|---|---|
| 分子式 | C12H22O2 |
| 平均分子量 | 198.3 g/mol |
| 単同位体質量 | 198.16197994 g/mol |
| SMILES | CC(=O)OCCC(C)CCC=C(C)C |
| InChIKey | JOZKFWLRHCDGJA-UHFFFAOYSA-N |
| PubChem CID | 9017 |
| ChEMBL | CHEMBL1453648 |
| ChEBI | CHEBI:70478 |
| EC No. | 205-775-0 |
| DTXSID | DTXSID5051739 |
| 現地名 | 酢酸 シトロネリル |
化学・物理的性質
| XLogP | 3.8 |
|---|---|
| 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 | 14 |
| 形式電荷 | 0 |
| 複雑度 | 190 |
| LogP（分配係数） | 4.220 |
| 密度 | 0.883-0.8930.891 g/mL at 25 °C(lit.) |
| 溶解度 | soluble in alcohol, most fixed oilsinsoluble in glycerol, propylene glycol, water1 ml in 9 ml 70% alcohol (in ethanol)DMSO : 100 mg/mL (504.29 mMNeed ultrasonic)実質的に不溶 |
| 沸点 | 229.00 °C. @ 760.00 mm Hg229 °C240 °C(lit.) |
| 屈折率 | 1.440-1.450n20/D 1.445(lit.) |
| Physical Description | Liquidcolourless liquid/fruity odour |
| Kovats Retention Index | 133113341332135413361333131413261340133513381351.91353135613551348135713471349135816571662165816661655162316481675166316491654169216731668 |
| 融点 | 17.88°C (estimate) |
| 蒸気圧 | 1.97Pa at 20℃ |
| FEMA | 2311 | CITRONELLYL ACETATE |
| 引火点 | 218 °F |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 外観・状態 | Liquid |
| 色 | 無色の液体 |
| 臭い | フルーティーな香り |
| においのタイプ | 花柄 |
| 由来生物 | synthetic |
| JECFA Number | 57 |
| 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/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3 |
| InChIKey | JOZKFWLRHCDGJA-UHFFFAOYSA-N |
| SMILES | CC(CCOC(C)=O)CC\C=C(\C)C |
| LogP（分配係数） | 4.9 at 25℃ |
| CAS データベース | 150-84-5(CAS DataBase Reference) |
| NISTの化学物質情報 | Citronellyl acetate(150-84-5) |
| EPAの化学物質情報 | Citronellol acetate (150-84-5) |
化学的特性
Citronellyl Acetate occurs in many essential oils either as one of its optical isomers or as the racemate. The odor of racemic citronellyl acetate differs little from that of the optical isomers. Racemic citronellyl acetate is a liquid with a fresh, fruity rose odor. It is often used as a fragrance, for example, for rose, lavender, and geranium notes as well as for eau de cologne with citrus nuances. Since it is relatively stable to alkali, it can be used in soaps and detergents. Citrus flavors acquire specific character through the addition of citronellyl acetate; it is also used to round off other fruit flavors.
安全性と法規制
| GHS 分類 | WarningH315 (> 99.9%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (14.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H411 (97.6%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2000 reports by companies from 17 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 規制情報 | Chemical: 6-Octen-1-ol, 3,7-dimethyl-, acetateRegulation (EC) No 1831/2003 (amended)6-Octen-1-ol, 3,7-dimethyl-, 1-acetate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 6-Octen-1-ol, 3,7-dimethyl-, 1-acetate 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)Status: Active Update: 10-01-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/5472Citronellyl acetate: 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 - 6-Octen-1-ol, 3,7-dimethyl-, acetate: Human health tier I assessment |
| Hazard Classes and Categories | Skin Irrit. 2 (> 99.9%)Eye Irrit. 2 (14.5%)Aquatic Chronic 2 (97.6%) |
| 水環境危害等級（WGK） | 2 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | RH3422500 |
| 毒性 | LD50 orl-rat: 6800 mg/kg FCTXAV 11,1011,73 |
| 税関コード | 29153900 |
用途
用途
食品: バナナのフルーツフレーバーとして着香目的で用いられています。
天然物の起源
Reported in the oil of citronella, Chamaecyparis lawsoniana Parl, orange juice, lemon juice, lemon and grapefruit peel oil, swangi (Citrus hystrix D.C.), ginger, tarragon, myrtle leaf, nutmeg, Cympogon citralis oil and beer.
使用
Citronellyl acetate is used as a reactant, and oxidized by ruthenium tetroxide catalyst in presence of acetonitrile.
製法・合成法
製造方法
By esterification of citronellol with acetic acid or acetic anhydride.