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2，6-ジメチルオクタン-2-オール
2，6-ジメチルオクタン-2-オール · TETRALOL · TETRAHYDRO MUGUOL · Linacsol · Ai3-24902 · TETRALOL R · Einecs 242-361-9 · TETRAHYDROMYRCENOL
識別子と物理属性
| CAS No. | 18479-57-7 |
|---|---|
| 分子式 | C10H22O |
| 平均分子量 | 158.28 g/mol |
| 単同位体質量 | 158.16706532 g/mol |
| SMILES | CCC(C)CCCC(C)(C)O |
| InChIKey | WRFXXJKURVTLSY-UHFFFAOYSA-N |
| PubChem CID | 86751 |
| ChEMBL | CHEMBL3188990 |
| EC No. | 242-361-9 |
| DTXSID | DTXSID0044810 |
| 現地名 | 2，6-ジメチルオクタン-2-オール |
化学・物理的性質
| XLogP | 3.3 |
|---|---|
| 極性表面積 | 20.2 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 1 |
| 回転可能結合数 | 5 |
| 重原子数 | 11 |
| 形式電荷 | 0 |
| 複雑度 | 97 |
| 香料 | Fragrance Ingredient (Tetrahydromyrcenol) -> IFRA transparency List |
| Physical Description | CBILiquid |
| 融点 | -1.53°C (estimate) |
| 沸点 | 197-201 °C(lit.) |
| 密度 | 0.823 g/mL at 25 °C(lit.) |
| 蒸気圧 | 9.3Pa at 24℃ |
| 屈折率 | n20/D 1.4335(lit.) |
| 引火点 | 185 °F |
| pKa（酸解離定数） | 15.33±0.29(Predicted) |
| 色 | 無色の液体。 |
| 臭い | 100.00%で。新鮮な甘いシトラス ライムの花のユリ |
| においのタイプ | 柑橘類 |
| 溶解度 | 281.9mg/L at 24℃ |
| ヘンリー定数 | 2.7×10-2 mol/(m3Pa) at 25℃, Yaws (2003) |
| 化粧品成分の機能 | 香料 |
| LogP（分配係数） | 3.2 at 25℃ |
| EPAの化学物質情報 | 2-Octanol, 2,6-dimethyl- (18479-57-7) |
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 97.8% (1584 of 1619) of all reports.Not ClassifiedAggregated GHS information provided per 1619 reports by companies from 4 notifications to the ECHA C&L Inventory. |
|---|---|
| 規制情報 | Chemical: 2-Octanol, 2,6-dimethyl-2-Octanol, 2,6-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Octanol, 2,6-dimethyl- 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)REACH registered substance: 2,6-dimethyloctan-2-ol (EC: 242-361-9)2,6-dimethyloctan-2-ol: Does not have an individual approval but may be used under an appropriate group standard |
| 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 (Wohl, 1974). |
| 危険文句（R） | 52/53 |
| 安全措置（S） | 61 |
用途
天然物の起源
Has apparently not been reported to occur in nature.
使用
Tetrahydromuguol finds extensive use as a soap perfume chemical (mixture) and as a base for many types of floral fragrances, Muguet, Lilac, Rose, Lily, etc. It blends excellently with the conventional “rose materials”, alifatic aldehydes, Decenol, Amylcinnamic aldehyde, Butylcyclohexanyl acetate, etc. for such purposes.
製法・合成法
製造方法
From allo-ocimene, via allo-ocimenol followed by hydrogenation (Arctander, 1969). Uses: Use in fragrances in the USA amounts to approximately 35,000 lb/yr.