ethyl 3-phenylprop-2-enoate

• ChemBase编号: 103123
• 分子式: C11H12O2
• 平均质量: 176.21178
• 单一同位素质量: 176.08372962
• SMILES: CCOC(=O)/C=C/c1ccccc1
• Canonical SMILES: CCOC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3
• InChIKey: KBEBGUQPQBELIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-phenylprop-2-enoate
• IUPAC传统名: ethyl 3-phenylprop-2-enoate
• 别名: 肉桂酸乙酯; ETHYL CINNAMATE; 3-Phenyl-2-propenoic acid ethyl ester; Ethyl 3-phenyl-2-propenoate; NSC 6773; Ethyl cinnamate; Ethyl cinnamate; CINNAMIC ACID ETHYL ESTER; Cinnamic acid ethyl ester

登记号

• CAS号: 103-36-6
• EC号: 203-104-6
• MDL号: MFCD00009189
• Beilstein号: 1238804; 775541
• 默克索引号: 142299
• PubChem SID: 24901071; 162090321; 24901072; 24847091; 24890292
• PubChem CID: 637758
• CHEMBL: 318196
• Chemspider ID: 553344
• FEMA编号: 2430
• 美国药典/FDA物质标识码: C023P3M5JJ
• 维基百科标题: Ethyl_cinnamate
• 欧洲委员会编号: 323
• Flavis Number: 9.73

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.8721216
• LogD (pH = 7.4): 2.8721216
• Log P: 2.8721216
• 摩尔折射率: 52.5776 cm^3
• 极化性: 20.134577 Å^3
• 极化表面积: 26.3 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: 6.5 - 8°C; 6-8 °C(lit.); 7°C
• 沸点: 270-272°C; 271 °C(lit.); 271°C
• 闪点: >110 °C; >230 °F; 135°C(275°F)
• 密度: 1.046 g/cm^3; 1.049; 1.049 g/mL at 20 °C(lit.)
• 折射率: 1.5590; n20/D 1.558(lit.); n20/D 1.560
• 感官: cinnamon; plum; sweet; cinnamon; spicy; plum; sweet

安全信息

• 保存条件: 2-8°C
• RTECS编号: GD9010000
• 德国WGK号: 1
• TSCA收录: 是
• GHS危险声明: H303
• GHS警示性声明: P312
• 个人保护装置: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• 保存温度: 2-8°C
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

产品相关信息

• 纯度: ≥95%; ≥98%; ≥98.0% (GC); 98+%; 99%
• 级别: FG; Halal; Kosher; natural; NI; purum
• 其他组分: 0-500 ppm alpha-Tocopherol as antioxidant
• 线性分子式: C6H5CH=CHCOOC2H5

详细说明

MP Biomedicals - 02150691

Light yellow liquid
Predominately trans-isomer
1ml=approx. 1.05 g

MP Biomedicals - 05211729

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 112372

包装
100 g in glass bottle

Sigma Aldrich - W243000

包装
1 kg in glass bottle
1 sample in glass bottle
10, 25 kg in poly drum

Sigma Aldrich - W243019

包装
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum

参考文献

• Arylacrylic esters undergo reductive cross-coupling with alkylaldehydes, promoted by Mg in the presence of TMS chloride, giving 4-aryl-5-alkyl--butyrolactones in high yield: J. Org. Chem., 60, 458 (1995).