1-methoxy-4-(prop-2-en-1-yl)benzene

• ChemBase编号: 107668
• 分子式: C10H12O
• 平均质量: 148.20168
• 单一同位素质量: 148.088815
• SMILES: COc1ccc(CC=C)cc1
• Canonical SMILES: COc1ccc(cc1)CC=C
• InChI: InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3
• InChIKey: ZFMSMUAANRJZFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methoxy-4-(prop-2-en-1-yl)benzene
• IUPAC传统名: tarragon
• 别名: 胡椒酚甲醚; 草蒿脑; 4-烯丙基苯甲醚; 4-烯丙基苯甲醚; 草蒿脑; Chavicol methyl ether; Estragole; 4-Allylanisole; 4-Allylanisole; Estragole; 1-methoxy-4-(2-propenyl)-benzene; estragol; estragon;p-allylanisole; chavicyl methylether; methylchavicol; chavicol methylether; isoanethole, 4-Allylanisole; Estragole; p-ALLYLANISOLE

登记号

• CAS号: 140-67-0
• EC号: 205-427-8
• MDL号: MFCD00008653
• Beilstein号: 1099454
• 默克索引号: 143705
• PubChem SID: 24890706; 162094091; 24845878; 24860884; 24845877; 24901051
• PubChem CID: 8815
• CHEMBL: 470671
• Chemspider ID: 13850247
• FEMA编号: 2411
• KEGG ID: C10452
• 美国药典/FDA物质标识码: 9NIW07V3ET
• 维基百科标题: Estragole
• 欧洲委员会编号: 184

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.9141452
• LogD (pH = 7.4): 2.9141452
• Log P: 2.9141452
• 摩尔折射率: 46.8085 cm^3
• 极化性: 18.161896 Å^3
• 极化表面积: 9.23 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

• 沸点: 215-216 °C(lit.); 215-216°C; 216 °C; 95–96 °C at 12 mmHg
• 闪点: 177.8 °F; 81 °C; 81°C(177°F)
• 密度: 0.946 g/cm^3; 0.965; 0.965 g/mL at 25 °C(lit.)
• 折射率: 1.5210; n20/D 1.521; n20/D 1.521(lit.)
• 感官: alcohol; herbaceous; green; minty; sweet; vanilla

安全信息

• RTECS编号: BZ8225000
• 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: 22-36/37/38-40-68; 22-40-43-68; R:22-36/37/38
• 安全公开号: 26-36/37; 36/37; S:25-26-36/37/39
• TSCA收录: 是
• GHS危险品标识: GHS06; GHS07; GHS08
• GHS警示词: Warning
• GHS危险声明: H301-H315-H319-H335-H341-H351-H227; H302-H317-H341-H351
• GHS警示性声明: P210-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P280
• 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: 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%; ≥98.5% (GC); 98%
• 级别: analytical standard, for environmental analysis; analytical standard, for terpene analysis; Kosher; NI; purum
• 有效期: (limited shelf life, expiry date on the label)
• 线性分子式: H2C=CHCH2C6H4OCH3

详细说明

MP Biomedicals - 05204532

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W241105

包装
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in poly drum

Sigma Aldrich - A29208

包装
25, 100 g in glass bottle