4-イソプロピルベンジルアルコール
4-イソプロピルベンジルアルコール · 4-(1-メチルエチル)ベンジルアルコール · 4-イソプロピルベンゼンメタノール · クミルアルコール · 4-(1-メチルエチル)ベンゼンメタノール · クミンアルコール · クミニルアルコール · p-シメン-7-オール
識別子と物理属性
| CAS No. | 536-60-7 |
|---|---|
| 分子式 | C10H14O |
| 平均分子量 | 150.22 g/mol |
| 単同位体質量 | 150.10446507 g/mol |
| SMILES | CC(C)c1ccc(CO)cc1 |
| InChIKey | OIGWAXDAPKFNCQ-UHFFFAOYSA-N |
| PubChem CID | 325 |
| ChEMBL | CHEMBL3183500 |
| ChEBI | CHEBI:27628 |
| EC No. | 208-640-4 |
| DTXSID | DTXSID0021626 |
| 現地名 | 4-イソプロピルベンジルアルコール |
化学・物理的性質
| XLogP | 2.3 |
|---|---|
| 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 | 2 |
| 重原子数 | 11 |
| 形式電荷 | 0 |
| 複雑度 | 101 |
| 融点 | 28 °C |
| 沸点 | 135-136 °C/26 mmHg (lit.) |
| 密度 | 0.982 g/mL at 25 °C (lit.) |
| FEMA | 2933 | P-ISOPROPYLBENZYL ALCOHOL |
| 屈折率 | n20/D 1.519(lit.) |
| 引火点 | >230 °F |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 溶解度 | アルコール：混和性 |
| pKa（酸解離定数） | 14.48±0.10(Predicted) |
| 外観・状態 | 液体 |
| 色 | 無色透明～微黄色透明 |
| 臭い | 100.00%で。ストロングクミンキャラウェイスパイシーハーブレザー |
| においのタイプ | 辛い |
| 由来生物 | synthetic |
| Merck | 14,2619 |
| JECFA Number | 864 |
| BRN | 636665 |
| 化粧品成分の機能 | 香料 |
| InChI | 1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3 |
| InChIKey | OIGWAXDAPKFNCQ-UHFFFAOYSA-N |
| SMILES | CC(C)c1ccc(CO)cc1 |
| LogP（分配係数） | 2.37 |
| CAS データベース | 536-60-7(CAS DataBase Reference) |
| EPAの化学物質情報 | Benzenemethanol, 4-(1-methylethyl)- (536-60-7) |
化学的特性
4-Isopropylbenzyl alcohol is a clear colourless to slightly yellow liquid. Very poorly soluble in water, soluble in alcohol and oils. Sp.Gr. 0.98. B.P. 248℃. Oily-spicy odor, suggestive of Dillseed or Caraway, but not pungent or sharp like Carvone. Warm, almost burning, spicy-oily-woody taste.
安全性と法規制
| 水環境危害等級（WGK） | 2 |
|---|---|
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | GZ7260000 |
| 毒性 | The acute oral LD50 in rats was reported as 1.02 g/kg (0.9-1.14 g/kg) (Moreno, 1973). The acute dermal LD50 in rabbits was reported as 2.5 g/kg (0.5-3.0 g/kg) (Moreno, 1973). |
| 税関コード | 29062990 |
| 危険文句（R） | 22-38-36/37/38-20/21/22 |
| 化審法 | (3)-1049 |
| 消防法 | 危-4-3-III |
| 危険表示 | Xn |
| 安全措置（S） | 26-36 |
| 危険等級 | Acute Tox. 4 OralSkin Irrit. 2 |
| 貯蔵分類 | 10 - Combustible liquids |
用途
説明
p-Isopropylbenzyl alcohol has an intense, persistent, caraway-like odor and an aromatic, burning taste. Prepared from cuminaldehyde with H2 or NH3 under pressure in methanol solution and in the presence of Raney Ni catalyst; or by catalytic reduction of methyl p-isopropy lbenzoate.
天然物の起源
Reported found in the oil from fruits of Cuminum cyminum and Carum carvi L.; also in the oils of Eucalyptus bakeris (esterified) and French lavender. Also reported found in mandarin peel oil, lingonberry, black currants, blackberry, tomato, cumin seed, peppermint oil, nutmeg, thymus, cognac, licorice, lovage seed, dill, laurel, turmeric, calabash nutmeg, angelica root oil and mastic gum leaf and fruit oil
使用
4-Isopropylbenzyl alcohol is occasionally used in perfume compositions for its natural and warm-herbaceous-spicy effect, perceptible in the topnote and often through the dryout. Also used in the artistic duplication of certain floral notes, such as Mimosa and Cassie, particularly in connection with Methylionones. Finds some use in flavor compositions, mainly Berry, Fruit, Spice and Liquor flavors. The concentration in the finished product will normally be about 0.5 to 35 ppm.
一般的な説明
4-Isopropylbenzyl alcohol has mosquito repellent properties and has been isolated from Eucalyptus camaldulensis. Oxidation of 4-isopropylbenzyl alcohol over TiO2-supported nano gold catalyst has been investigated.
製法・合成法
製造方法
From cuminaldehyde with H2 or NH3 under pressure in methanol solution and in the presence of Raney Ni catalyst, or by catalytic reduction of methyl p-isopropylbenzoate