1,2,4-trimethoxy-5-[(1E)-prop-1-en-1-yl]benzene

• ChemBase编号: 104120
• 分子式: C12H16O3
• 平均质量: 208.25364
• 单一同位素质量: 208.10994437
• SMILES: COc1c(OC)cc(/C=C/C)c(OC)c1
• Canonical SMILES: C/C=C/c1cc(OC)c(cc1OC)OC
• InChI: InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3
• InChIKey: RKFAZBXYICVSKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2,4-trimethoxy-5-[(1E)-prop-1-en-1-yl]benzene; 1,2,4-trimethoxy-5-(prop-1-en-1-yl)benzene
• IUPAC传统名: 1,2,4-trimethoxy-5-[(1E)-prop-1-en-1-yl]benzene; asarone
• 别名: 顺式-2,4,5-三甲氧基-1-丙烯基苯; β-细辛醚; 反式-1-丙烯基-2,4,5-三甲氧基苯; 反式-1,2,4-三甲氧基-5-(1-丙烯基)苯; α-细辛醚; (E)-1,2,4-trimethoxy-5-(prop-1-en-1-yl)benzene; cis-1-Propenyl-2,4,5-trimethoxybenzene; β-Asarone; alpha-Asarone; trans-1,2,4-Trimethoxy-5-(1-propenyl)benzene; trans-1-Propenyl-2,4,5-trimethoxybenzene; α-Asarone; Alpha-asarone; 1,2,4-Trimethoxy-5-propenylbenzene; ASARONE; alpha-Azaron; cis-Isoelemicin; 2,4,5-Trimethoxyphenyl-2-propene

登记号

• CAS号: 2883-98-9; 5273-86-9
• EC号: 226-096-6; 220-743-6
• MDL号: MFCD00064457; MFCD00009281
• Beilstein号: 1910606; 1910605
• PubChem SID: 24853852; 24847008; 162092775
• PubChem CID: 636822
• CHEMBL: 333306
• Chemspider ID: 552532
• 维基百科标题: Asarone

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.623569
• LogD (pH = 7.4): 2.623569
• Log P: 2.623569
• 摩尔折射率: 60.8074 cm^3
• 极化性: 23.236055 Å^3
• 极化表面积: 27.69 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

• 溶解度: insoluble in water
• 外观: colorless solid substance
• 熔点: 57-61 °C; 57-61 °C(lit.); 62-63 °C
• 沸点: 296 °C; 296 °C(lit.)
• 闪点: 113 °C; 235.4 °F
• 密度: 1.028 g/cm^-3; 1.073 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.558; n20/D 1.558(lit.)

安全信息

• 保存条件: 0°C, Protect from light
• RTECS编号: DC2975000; DC3000000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• 安全公开号: 22-24/25; 23-24/25
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

药理学性质

• 生物活性机理: Antihypercholesterolaemic,; CNS depressant agent

产品相关信息

• 纯度: ~70% (GC); ≥97.0% (GC); 98%
• 级别: analytical standard, for terpene analysis; technical
• 生物来源: Constit. of Asarum spp.
• 有效期: (limited shelf life, expiry date on the label)
• 应用领域: Anticonvulsant; Antihypercholesterolaemic and cholelytiasic agent
• 线性分子式: (CH3O)3C6H2CH=CHCH3

详细说明

MP Biomedicals - 05210552

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02154798

(1,2,4-Trimethoxy-5-propenylbenzene) trans-Isomer

InterBioScreen - BB_NC-2561

Acorus tatarinowii Schott

Sigma Aldrich - 231282

包装
1, 5 g in glass bottle

参考文献

• Bjornstad K, Helander A, Hulten P, Beck O (2009). "Bioanalytical investigation of asarone in connection with Acorus calamus oil intoxications
• Asarone". The Merck Index. 14th edition. Merck Research Laboratories. 2006. pp. 135