4-(4-hydroxy-3-methoxyphenyl)butan-2-one

• ChemBase编号: 72995
• 分子式: C11H14O3
• 平均质量: 194.22706
• 单一同位素质量: 194.09429431
• SMILES: c1c(c(cc(c1)CCC(=O)C)OC)O
• Canonical SMILES: COc1cc(CCC(=O)C)ccc1O
• InChI: InChI=1S/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H3
• InChIKey: OJYLAHXKWMRDGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-hydroxy-3-methoxyphenyl)butan-2-one
• IUPAC传统名: zingerone
• 别名: 姜油酮; 姜酮; 4-(4-羟基-3-甲氧基苯)-2-丁酮; Vanillylacetone; Zingerone; Vanillylacetone; ZINGERONE; Vanillylacetone; 4-(4-Hydroxy-3-methoxyphenyl)-2-butanone; 4-(4-hydroxy-3-methoxyphenyl)butan-2-one

登记号

• CAS号: 122-48-5
• EC号: 204-548-3
• MDL号: MFCD00048232
• PubChem SID: 162037915; 24901474
• PubChem CID: 31211
• CHEBI ID: 68657
• CHEMBL: 25894
• Chemspider ID: 28952
• FEMA编号: 3124
• 美国药典/FDA物质标识码: 4MMW850892
• 维基百科标题: Zingerone
• 欧洲委员会编号: 139
• Flavis Number: 7.005

理论计算性质

• Acid pKa: 9.945876
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9239362
• LogD (pH = 7.4): 1.9227259
• Log P: 1.9239517
• 摩尔折射率: 53.9618 cm^3
• 极化性: 20.889801 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 39-42; 40°C; 40-41 °C(lit.); 40–41 °C
• 沸点: 141 °C/0.5 mmHg(lit.); 187°C; 187–188 °C at 14 mmHg
• 闪点: 113 °C; 235.4 °F
• 密度: 1.14 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.541(lit.)
• 感官: clove; creamy; spicy; sweet; animal

安全信息

• 保存条件: -20°C
• RTECS编号: EL8900000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335-H303
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C
• Regulation Compliance: FDA 21 CFR (184.1099)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥96%; 97%
• 级别: Halal; NI
• 成盐信息: Free Base
• 线性分子式: 4-(HO)C6H3-3-(OCH3)CH2CH2COCH3
• 分类: Genuine Natural Compounds

详细说明

MP Biomedicals - 05219828

MP Biomedicals Rare Chemical collection

Selleck Chemicals - S2371

Research Area: Endocrinology
Biological Activity:
Vanillylacetone is similar in chemical structure to other flavor chemicals such as vanillin and eugenol. It is used as a flavor additive in spice oils and in perfumery to introduce spicy aromas.Fresh ginger does not contain vanillylacetone; cooking the ginger transforms gingerol, which is present, into vanillylacetone through a retro-aldol reaction. Vanillylacetone is likely the active constituent responsible for the antidiarrheal efficacy of ginger. [1]

Sigma Aldrich - W312401

Biochem/physiol Actions
味觉阈值为 20ppm (5%)
Other Notes
天然存在：存在于蔓越橘和姜中。
包装
1 kg in poly bottle
1 sample in glass bottle
100, 250 g in poly bottle

参考文献

• http://en.wikipedia.org/wiki/Vanillylacetone