化工社化工社 化学情報印刷レポート · 研究参考用
HCID 162249作成日：2026年10月27日
2-ヘキシル-3-オキソシクロペンタンカルボン酸メチル
2-ヘキシル-3-オキソシクロペンタンカルボン酸メチル · メチル=2-ヘキシル-3-オキソシクロペンタンカルボキシラート · DIHYDROJASMONATE · Einecs 253-379-1 · DIHYDROISOJASMONAT · EXOVERT HIGH IMPACT · RUBARBUS HIGH IMPACT · TROPALONE HIGH IMPACT
https://huagongshe.com/ja/chemical/162249
識別子と物理属性
| CAS No. | 37172-53-5 |
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| 分子式 | C13H22O3 |
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| 平均分子量 | 226.31 g/mol |
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| 単同位体質量 | 226.15689456 g/mol |
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| SMILES | CCCCCCC1C(=O)CCC1C(=O)OC |
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| InChIKey | IPWBXORAIBJDDQ-UHFFFAOYSA-N |
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| PubChem CID | 162249 |
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| EC No. | 253-379-1 |
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| DTXSID | DTXSID5052048 |
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| 現地名 | 2-ヘキシル-3-オキソシクロペンタンカルボン酸メチル |
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化学・物理的性質
| XLogP | 3 |
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| 極性表面積 | 43.4 |
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| 水素結合供与体数 | 0 |
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| 水素結合受容体数 | 3 |
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| 回転可能結合数 | 7 |
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| 重原子数 | 16 |
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| 形式電荷 | 0 |
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| 複雑度 | 248 |
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| 沸点 | 308.6±35.0 °C(Predicted) |
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| 密度 | 0.999±0.06 g/cm3(Predicted) |
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| 蒸気圧 | 0.042Pa at 20℃ |
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| 臭い | 100.00%で。グリーン ジャスミン フローラル フレッシュ オイリー ハーブ |
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| においのタイプ | 花柄 |
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| 溶解度 | 186mg/L at 20.1℃ |
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| 化粧品成分の機能 | 香料香料トニック |
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| LogP（分配係数） | 3.2 at 22℃ |
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| EPAの化学物質情報 | Cyclopentanecarboxylic acid, 2-hexyl-3-oxo-, methyl ester (37172-53-5) |
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化学的特性
Methyl 2-Hexyl-3-oxocyclopentanecarboxylate is a colorless liquid with a longlasting, floral, jasmine-like odor that has only little of the fatty aspect characteristic of many jasmine fragrances. The product has not been found in nature. The title compound can be prepared by condensing an alkyl -bromocaprylate with a trialkyl propane-1,1,3-tricarboxylate to give a substituted cyclopentanone. Hydrolysis, decarboxylation, and esterification of the resulting monocarboxylic acid with methanol yield the desired ester. Trialkyl propane-1,1,3- tricarboxylates can be prepared by Michael addition of dialkyl malonates to alkyl acrylates. The compound is used in perfumery in floral compositions.
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 92.3% (1525 of 1652) of all reports.Not ClassifiedReported as not meeting GHS hazard criteria by 1525 of 1652 companies (only 7.7% companies provided GHS information). For more detailed information, please visit ECHA C&L website.Aggregated GHS information provided per 1652 reports by companies from 4 notifications to the ECHA C&L Inventory.Reported as not meeting GHS hazard criteria per 1525 of 1652 reports by companies.There are 3 notifications provided by 127 of 1652 reports by companies with hazard statement code(s).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. |
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| 規制情報 | Chemical: Cyclopentanecarboxylic acid, 2-hexyl-3-oxo-, methyl esterStatus: Active Update: 25-06-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/28081Cyclopentanecarboxylic acid, 2-hexyl-3-oxo-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard |
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| Hazard Classes and Categories | Not Classified |
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| TSCA 収載状態 | TSCA listed |
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| 化審法 | 新規公示化学物質（2011年3月31日以前届出） |
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