2-methoxy-4-methylphenol

• ChemBase编号: 92240
• 分子式: C8H10O2
• 平均质量: 138.1638
• 单一同位素质量: 138.06807956
• SMILES: Oc1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1O
• InChI: InChI=1S/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H3
• InChIKey: PETRWTHZSKVLRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-methylphenol
• IUPAC传统名: creosol
• 别名: 2-甲氧基对甲酚; 2-羟基-5-甲基苯甲醚; 4-甲基愈创木酚; 4-羟基-3-甲氧基甲苯; 甲氧甲酚; 2-甲氧基-4-甲基苯酚; 4-Methylguaiacol; Valspice; Creosol; 2-Hydroxy-5-methylanisole; 2-Methoxy-p-cresol; 4-Hydroxy-3-methoxytoluene; Creosol; 2-Methoxy-4-methylphenol; 2-Methoxy-4-methylphenol

登记号

• CAS号: 93-51-6
• EC号: 202-252-9
• MDL号: MFCD00002378
• Beilstein号: 1862340
• 默克索引号: 142571
• PubChem SID: 24901237; 24883787; 24901236; 24858279; 162078938
• PubChem CID: 7144
• Chemspider ID: 21105936
• FEMA编号: 2671
• 美国药典/FDA物质标识码: W9GW1KZG6N
• 维基百科标题: Creosol
• 欧洲委员会编号: 175; 175c
• Flavis Number: 4.007

理论计算性质

• Acid pKa: 10.338343
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0254242
• LogD (pH = 7.4): 2.0249333
• Log P: 2.0254307
• 摩尔折射率: 39.5433 cm^3
• 极化性: 15.212808 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Miscible in ethanol, ether, benzene; Slightly soluble in water
• 外观: colorless to light yellow; Colorless to yellowish aromatic liquid
• 熔点: 5 °C(lit.); 5.5°C; 5-6°C
• 沸点: 220°C; 220-222°C; 221-222 °C(lit.)
• 闪点: 210.2 °F; 99 °C; 99°C(210°F)
• 密度: 1.092; 1.092 g/cm^3; 1.092 g/mL at 25 °C(lit.)
• 折射率: 1.5370; n20/D 1.537; n20/D 1.537(lit.)
• 感官: bacon; carnation; cheese; clove; jasmine; mesquite; spicy; medicinal; sweet; vanilla; smoky; wine-like; coffee; woody; meaty; carnation; cheese; chocolate; clove; jasmine; sweet; vanilla; smoky; green; coffee; meaty; woody; wine-like

安全信息

• RTECS编号: GP1755000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26-36; 26-36/37
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥98%; ≥98.0% (GC); 97%; 98%; 98+%
• 级别: FG; Halal; Kosher; natural; NI; purum
• 线性分子式: CH3OC6H3(CH3)OH

详细说明

Sigma Aldrich - W267112

Biochem/physiol Actions
1.0-1.25ppm 时的味道
Other Notes
天然存在：咖啡、格鲁耶尔奶酪、猪肉、啤酒、朗姆酒、波本威士忌、麦芽、雪利酒、可可、茶叶、蘑菇、波本香草、绿玛黛和茉莉花。
包装
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle

Sigma Aldrich - W267104

Biochem/physiol Actions
1.0% 时的气味
1.0-1.25ppm 时的味道
Other Notes
天然存在：咖啡、格鲁耶尔奶酪、猪肉、啤酒、朗姆酒、波本威士忌、麦芽、雪利酒、可可、茶叶、蘑菇、波本香草、绿玛黛和茉莉花。
包装
1 kg in glass bottle
1 kg in poly bottle
玻璃瓶包装
1 sample in glass bottle
100 g in poly bottle
5, 10 kg in comp drum

Sigma Aldrich - 302880

包装
25, 100 g in glass bottle