基本情報
- 標準SMILES
CC(C)c1ccc(CO)cc1- InChIKey
OIGWAXDAPKFNCQ-UHFFFAOYSA-N- 分子式
- C10H14O
- 平均分子量
- 150.22 g/mol
- 単同位体質量
- 150.10446507
名称と識別子
- 優先名称
- Cuminol
- IUPAC
- (4-propan-2-ylphenyl)methanol
- 現地名
- 4-イソプロピルベンジルアルコール
- 英語名
- 4-ISOPROPYLBENZYL ALCOHOL
- 分子式
- C10H14O
- 分子量
- 150.22
名称と別名
名称をさらに表示
データベース識別子
- CAS
536-60-7- PubChem CID
- 325
- DTXSID
DTXSID0021626- ChEMBL
CHEMBL3183500- ChEBI
CHEBI:27628- UNII
- V261W8XR62
- EC Number
- 208-640-4
- Nikkaji
- J6.353C
物性
構造計算による物性
- XLogP
- 2.3
- 極性表面積
- 20.2 Ų
- 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
物理化学的性質
- 融点
- 28 °C · 28 °C
- 沸点
- 135 · 135-136 °C/26 mmHg (lit.)
- 比重(密度)
- 0.982 g/mL · 0.982 g/mL at 25 °C (lit.)
- FEMA
- 2933 · 2933 | P-ISOPROPYLBENZYL ALCOHOL
- 屈折率
- 20 · n20/D 1.519(lit.)
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- アルコール:混和性
- 酸解離定数(Pka)
- 14.48 · 14.48±0.10(Predicted)
- 外見
- 液体
- 色
- 無色透明~微黄色透明
- 臭い (Odor)
- 100 %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 · 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 · 14,2619
- JECFA Number
- 864 · 864
- BRN
- 636665 · 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
- 2.37 · 2.37
- CAS データベース
- 536 · 536-60-7(CAS DataBase Reference)
- EPAの化学物質情報
- 4 · Benzenemethanol, 4-(1-methylethyl)- (536-60-7)
化学的性質
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.
安全と法規制
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- 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).
- hs_code
- 29062990
- risk_code
- 22-38-36/37/38-20/21/22
- 化審法
- (3)-1049
- 消防法
- 危-4-3-III
- hazard_code
- Xn
- safety_code
- 26-36
- Hazard Classifications
- Acute Tox. 4 OralSkin Irrit. 2
- ストレージクラス
- 10 - Combustible liquids
化学と産業
応用分野
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.
調製方法
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
上流・下流製品情報
下流製品
サプライヤー50 社
補足説明
定義Found in caraway seed.
関連反応
関連ノート
読み込み中…