化工社化工社 化学情報印刷レポート · 研究参考用
バレロフェノン
バレロフェノン · 1-フェニル-1-ペンタノン · ペンタノフェノン · ペンタノイルベンゼン · ブチルフェニルケトン · 1-フェニルペンタン-1-オン · 1-PHENYL-1-PENTANONE · Methylpropiophenone
識別子と物理属性
| CAS No. | 1009-14-9 |
|---|---|
| 分子式 | C11H14O |
| 平均分子量 | 162.23 g/mol |
| 単同位体質量 | 162.10446507 g/mol |
| SMILES | CCCCC(=O)c1ccccc1 |
| InChIKey | XKGLSKVNOSHTAD-UHFFFAOYSA-N |
| PubChem CID | 66093 |
| ChEMBL | CHEMBL372105 |
| ChEBI | CHEBI:36812 |
| EC No. | 213-767-3 |
| DTXSID | DTXSID0061406 |
| 現地名 | バレロフェノン |
化学・物理的性質
| XLogP | 3 |
|---|---|
| 極性表面積 | 17.1 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 1 |
| 回転可能結合数 | 4 |
| 重原子数 | 12 |
| 形式電荷 | 0 |
| 複雑度 | 134 |
| 沸点 | 245.00 °C. @ 760.00 mm Hg244-245 °C (lit.) |
| 融点 | -9.4 °C-9 °C |
| Physical Description | Liquid |
| Kovats Retention Index | 13271359.51355.61365.71366.21372.61373.21378.713741375137613801364 |
| 密度 | 0.975 g/mL at 20 °C (lit.) |
| 屈折率 | n20/D 1.5143(lit.) |
| 引火点 | 217 °F |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 溶解度 | クロロホルム（少量）、酢酸エチル（少量）水に不溶。 |
| 外観・状態 | 液体 |
| 色 | 澄んだ薄黄色～黄緑色 |
| 比重 | 0.98 |
| 臭い | 100.00%で。バルサムバレリアン |
| においのタイプ | バルサミコ |
| BRN | 1907717 |
| 安定性 | 安定。可燃性。強力な酸化剤、酸、塩基、プラスチックとは相容れない。 |
| InChI | 1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3 |
| InChIKey | XKGLSKVNOSHTAD-UHFFFAOYSA-N |
| SMILES | CCCCC(=O)c1ccccc1 |
| LogP（分配係数） | 2.79 |
| CAS データベース | 1009-14-9(CAS DataBase Reference) |
| NISTの化学物質情報 | 1-Pentanone, 1-phenyl-(1009-14-9) |
| EPAの化学物質情報 | 1-Pentanone, 1-phenyl- (1009-14-9) |
化学的特性
Valerophenone is a colorless to Light yellow to Light orange clear liquid that is soluble in organic solvents.
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 80% (4 of 5) of all reports.WarningH315 (20%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (20%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (20%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 4 of 5 reports by companies.There is 1 notification provided by 1 of 5 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. |
|---|---|
| 規制情報 | Status: Active Update: 20-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/326871-Pentanone, 1-phenyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Hazard Classes and Categories | Skin Irrit. 2 (20%)Eye Irrit. 2A (20%)STOT SE 3 (20%) |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| 税関コード | 29143990 |
| 危険文句（R） | 36/37/38 |
| 消防法 | 危-4-3-III |
| 危険表示 | Xi |
| 安全措置（S） | 22-24/25-36-26 |
用途
用途
有機合成原料。
使用
Valerophenone is an aromatic ketone that is often used as a tool in the study of various photochemical processes. It is used as intermediates of liquid crystals. It is also an inhibitor of the enzyme carbonyl reductase.