3,5-ジメチル-1-ヘキシン-3-オール
3,5-ジメチル-1-ヘキシン-3-オール · 1-メチル-1-イソブチルプロパルギルアルコール · 3,5-ジメチルー1-ヘキシンー3-オール · 3,5‐ジメチル‐1‐ヘキシン‐3‐オール · 3,5-ジメチルヘキス-1-イン-3-オール · Surfynol · 3,5-dimethylhex-1-yn-3-ol · DIMETHYL HEXYNOL
識別子と物理属性
| CAS No. | 107-54-0 |
|---|---|
| 分子式 | C8H14O |
| 平均分子量 | 126.2 g/mol |
| 単同位体質量 | 126.10446507 g/mol |
| SMILES | C#CC(C)(O)CC(C)C |
| InChIKey | NECRQCBKTGZNMH-UHFFFAOYSA-N |
| PubChem CID | 61018 |
| ChEMBL | CHEMBL3184632 |
| EC No. | 203-500-9 |
| DTXSID | DTXSID6041472 |
| 現地名 | 3,5-ジメチル-1-ヘキシン-3-オール |
化学・物理的性質
| XLogP | 1.6 |
|---|---|
| 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 | 3 |
| 重原子数 | 9 |
| 形式電荷 | 0 |
| 複雑度 | 129 |
| Food Contact Substances | FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR |
| Physical Description | Liquid |
| 融点 | -39°C (estimate) |
| 沸点 | 150-151 °C (lit.) |
| 密度 | 0.859 g/mL at 25 °C (lit.) |
| 蒸気密度 | 4.34 (vs air) |
| 蒸気圧 | 4.5 mm Hg ( 20 °C) |
| 屈折率 | n20/D 1.434(lit.) |
| 引火点 | 112 °F |
| 貯蔵条件 | Flammables area |
| 溶解度 | soluble in Chloroform, Ethyl Acetate11.6g/L at 20℃ |
| 外観・状態 | clear liquid |
| pKa（酸解離定数） | 13.34±0.29(Predicted) |
| 比重 | 0.854 (20/4℃) |
| 色 | Colorless to Light yellow to Light orange |
| 臭い | 樟脳のような匂い |
| InChI | 1S/C8H14O/c1-5-8(4,9)6-7(2)3/h1,7,9H,6H2,2-4H3 |
| InChIKey | NECRQCBKTGZNMH-UHFFFAOYSA-N |
| SMILES | CC(C)CC(C)(O)C#C |
| LogP（分配係数） | 1.85 |
| CAS データベース | 107-54-0(CAS DataBase Reference) |
| EPAの化学物質情報 | 3,5-Dimethyl-1-hexyn-3-ol (107-54-0) |
化学的特性
clear colorless to yellowish liquid
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 21.8% (42 of 193) of reports.DangerH226 (77.7%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 193 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Chemical: 1-Hexyn-3-ol, 3,5-dimethyl-1-Hexyn-3-ol, 3,5-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Hexyn-3-ol, 3,5-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)Status: Active Update: 04-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/114521-Hexyn-3-ol, 3,5-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Flam. Liq. 3 (77.7%)Acute Tox. 4 (100%) |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| 輸送番号（UN） | UN 1986 3/PG 3 |
| 税関コード | 29052900 |
| 危険文句（R） | 10-23/24/25-36 |
| 化審法 | (2)-265 |
| 消防法 | 危-4-2-III |
| 危険表示 | T |
| 安全措置（S） | 16-26-36/37/39-45 |
| 危険等級 | 3.2Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralEye Irrit. 2Flam. Liq. 3 |
| 包装等級 | III |
| 貯蔵分類 | 3 - Flammable liquids |
用途
用途
有機合成原料。
使用
3,5-Dimethyl-1-hexyn-3-ol may be used to synthesize:3,5-Dimethyl-1-phenyl-1-hexen-3-ol via one-pot palladium-mediated hydrostannylation/Stille cross-coupling.3,5-dimethyl-1-hexyn-3-acetate via esterification with acetic anhydride in a neutral ionic liquid (1-butyl-3-methylimidazolium tetrafluoroborate).3,5-Dimethyl-3-hydroxy-1-hexen-1-yl benzoate via anti-Markovnikov addition of benzoic acid.
一般的な説明
Bimolecular rate constant for the reaction of the hydroxyl radical (OH) with 3,5-dimethyl-1-hexyn-3-ol has been been measured using the relative rate technique. Reaction of CO2 with 3,5-dimethyl-1-hexyn-3-ol catalyzed by CuCl in different ionic liquids and solvents has been investigated.