4-(4-hydroxyphenyl)butan-2-one

• ChemBase编号: 85833
• 分子式: C10H12O2
• 平均质量: 164.20108
• 单一同位素质量: 164.08372962
• SMILES: O=C(CCc1ccc(cc1)O)C
• Canonical SMILES: CC(=O)CCc1ccc(cc1)O
• InChI: InChI=1S/C10H12O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-7,12H,2-3H2,1H3
• InChIKey: NJGBTKGETPDVIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-hydroxyphenyl)butan-2-one
• IUPAC传统名: raspberry ketone
• 别名: 覆盆子酮; 4-(4-羟基苯基)-2-丁酮; 4-(4-羟基苯基)2-丁酮; p-Hydroxybenzyl acetone; 4-(p-Hydroxyphenyl)-2-butanone; Frambinone; Oxyphenylon; Rheosmin; Rasketone; Raspberry ketone; (4-Hydroxybenzyl)acetone; (p-Hydroxybenzyl)acetone; 1-(4-Hydroxyphenyl)-3-butanone; 1-(p-Hydroxyphenyl)-3-butanone; 4-(3-Oxobutyl)phenol; 4-(4-Hydroxy-phenyl)-2-butanone; 4-(p-Hydroxyphenyl)-2-butanone; 4-(4'-Hydroxyphenyl)-2-butanone; 4-Hydroxybenzylacetone; 4-(4-Hydroxyphenyl)butan-2-one; Frambione; NSC 26515; Raspberry ketone; 4-(4-Hydroxyphenyl)-2-butanone; 2-(4-Hydroxyphenyl)ethyl methyl ketone

登记号

• CAS号: 5471-51-2
• EC号: 226-806-4
• MDL号: MFCD00002394
• Beilstein号: 776080
• PubChem SID: 24901172; 24850752; 24879650; 162072949; 24901171
• PubChem CID: 21648
• CHEBI ID: 68656
• CHEMBL: 105912
• Chemspider ID: 20347
• FEMA编号: 2588
• 维基百科标题: Raspberry_ketone
• 欧洲委员会编号: 755
• Flavis Number: 7.055

理论计算性质

• Acid pKa: 9.505301
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0815804
• LogD (pH = 7.4): 2.0782483
• Log P: 2.081623
• 摩尔折射率: 47.4986 cm^3
• 极化性: 18.36695 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: White needles; White Solid
• 熔点: 73-75°C; 80-84°C; 81-85 °C; 81-85 °C(lit.); 82-83°C; 82–84 °C
• 沸点: 140–146 °C (at 0.5 mmHg)
• 感官: fruity; raspberry; sweet; raspberry; sweet

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Irritant
• RTECS编号: EL8925000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: 22; R22
• 安全公开号: 36
• TSCA收录: 是
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H301; H302
• GHS警示性声明: P264-P270-P301+P310-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥97.0% (GC); ≥98%; 95+%; 97%; 98%; 99%
• 级别: FG; Halal; Kosher; natural (US); NI; purum
• 杂质: ≤1% water
• 线性分子式: HOC6H4CH2CH2COCH3
• 分类: Genuine Natural Compounds

详细说明

Sigma Aldrich - W258814

包装
1 kg in poly bottle
1 sample in glass bottle
100 g in poly bottle
25 g in glass bottle

Sigma Aldrich - W258806

包装
1 kg in poly bottle
1 sample in glass bottle
250 g in poly bottle
5 kg in fiber drum

Sigma Aldrich - 178519

包装
50, 250 g in poly bottle

Toronto Research Chemicals - H949105

The primary aroma compound of red raspberries, used in perfume compositions, shampoos, cosmetics and as a food additive.Also an impurity in the synthesis of Dobutamine (D494445) and Ractopamine (R071400)

参考文献

• TAggarwal, S., et al.: Mol. Pharmacol., 69, 195 (2006)
• Beekwilder, J., et al.: Biotechnol. J., 2, 1270 (2006)
• Akiyama, M., et al.: J. Food Sci., 72, C388 (2006)