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デカン酸メチル
デカン酸メチル · デカン酸メチル [標準物質] · メチル=デカノアート · メチルカプラート · カプリン酸メチル · メチルデカノエ-ト · N-カプリン酸メチル · N-デカン酸メチル
識別子と物理属性
| CAS No. | 110-42-9 |
|---|---|
| 分子式 | C11H22O2 |
| 平均分子量 | 186.29 g/mol |
| 単同位体質量 | 186.16197994 g/mol |
| SMILES | CCCCCCCCCC(=O)OC |
| InChIKey | YRHYCMZPEVDGFQ-UHFFFAOYSA-N |
| PubChem CID | 8050 |
| ChEMBL | CHEMBL2137647 |
| ChEBI | CHEBI:143577 |
| EC No. | 203-766-6 |
| DTXSID | DTXSID4026842 |
| 現地名 | デカン酸メチル |
化学・物理的性質
| XLogP | 4.7 |
|---|---|
| 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 | 9 |
| 重原子数 | 13 |
| 形式電荷 | 0 |
| 複雑度 | 121 |
| 物質分類 | Other Classes -> Esters, Other |
| 脂質 | Fatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710] |
| SpringerMaterials Properties | Boiling point |
| 香料 | Fragrance Ingredient (Methyl decanoate) -> IFRA transparency List |
| 農薬 | Agrochemicals -> Pesticide active substancesActive substance -> EU Pesticides database: Not approved |
| LogP（分配係数） | log Kow= 4.41 |
| 密度 | 0.8730 @ 20 °C/4 °C0.871 g/mL at 20 °C (lit.) |
| 香味料 | EU Flavoring substances |
| 溶解度 | Insol in watervery sol in ethyl alc, etherslightly sol in chloroform, carbon tetrachloride0.0044 mg/mL at 20 °Cクロロホルム：可溶100mg/mL、透明アルコールに可溶。水に不溶。 |
| 沸点 | 224 °C @ 760 mm Hg108.00 °C. @ 10.00 mm Hg108 °C/10 mmHg 224 °C (lit.) |
| Decomposition | When heated to decomposition it emits acrid smoke and irritating vapors. |
| 融点 | -18 °C-14--11 °C (lit.) |
| 蒸気圧 | 4.93Pa at 25℃ |
| 屈折率 | n20/D 1.425(lit.) |
| 引火点 | 202 °F |
| 貯蔵条件 | room temp |
| 外観・状態 | 液体 |
| 色 | 無色透明 |
| 臭い | 100.00%で。オイリーなワイン フルーティ フローラル |
| においのタイプ | 発酵した |
| 由来生物 | synthetic |
| 爆発限界 | 0.7%(V) |
| BRN | 1759170 |
| ヘンリー定数 | 1.1×10-2 mol/(m3Pa) at 25℃, Aprea et al. (2007) |
| 誘電率 | 3.8599999999999999 |
| 主な用途 | 洗浄剤化粧品フレーバーそして香料食品および飲料パーソナルケア |
| InChI | 1S/C11H22O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-10H2,1-2H3 |
| InChIKey | YRHYCMZPEVDGFQ-UHFFFAOYSA-N |
| SMILES | CCCCCCCCCC(=O)OC |
| LogP（分配係数） | 4.42 at 36℃ |
| CAS データベース | 110-42-9(CAS DataBase Reference) |
| NISTの化学物質情報 | Decanoic acid, methyl ester(110-42-9) |
| EPAの化学物質情報 | Methyl decanoate (110-42-9) |
化学的特性
Methyl decanoate, a large methyl ester, is a clear colorless liquid. It can be used as a surrogate for the large methyl esters present in rapeseed and soybean derived biodiesel.
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 44.7% (118 of 264) of reports.H411 (53%): 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 264 reports by companies from 5 notifications to the ECHA C&L Inventory.WarningH227: Combustible liquid [Warning Flammable liquids] |
|---|---|
| 規制情報 | Chemical: Decanoic acid, methyl esterDecanoic acid, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Decanoic acid, methyl 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)2008/127, Reg. (EU) 2017/195, Reg. (EU) 2020/1160, Reg. (EU) 2021/745, Reg. (EU) 2023/1446, Reg. (EU) 2024/1280, Reg. (EU) No 540/2011Status: Active Update: 06-05-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/16051Decanoic acid, methyl 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 - Decanoic acid, methyl ester: Human health tier I assessment |
| 有害性の概要 | Fatty acid C6-C10 methylester: Irritating to rabbit and human skin and mildly irritating to rabbit eyes[IUCLID] |
| Hazard Classes and Categories | Aquatic Chronic 2 (53%)Flammable liquids - Category 4 |
| 処分方法 | SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices. |
| 体内負荷 | One of eight samples of mother's milk collected in 4 urban/industrial areas in the United States were positive for the presence of methyl decanoate(1,2). |
| 相互作用 | Linear saturated fatty acid methyl esters were comitogenic with lectins for mouse lymphocytes, the degree of comitogenicity being strongly dependent on the length of the acyl group, and maximal for methyl tetradecanoate. Lesser effects were found for analogs with 10, 12, or 16 acyl carbon atoms, whereas those with fewer than 10 or more than 16 were inactive. /Methyl esters/ |
用途
用途
ワイン香気剤、コニャックエッセンス剤、昆虫誘引剤、農薬製剤の安定剤
一般的な説明
Methyl decanoate is reported to occur in parmesan cheese, sparkling wine and banana.
製法・合成法
製造方法
Methyl decanoate is prepared by esterification of capric acid with methanol or alcoholysis of coconut oil, purified by fractional vacuum distillation.
純化方法
Pass the ester through alumina before use and distil in a vacuum. [Beilstein 2 IV 1044.]