(2E)-3-phenylprop-2-en-1-ol

• ChemBase编号: 103124
• 分子式: C9H10O
• 平均质量: 134.1751
• 单一同位素质量: 134.07316494
• SMILES: OC/C=C/c1ccccc1
• Canonical SMILES: OC/C=C/c1ccccc1
• InChI: InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2
• InChIKey: OOCCDEMITAIZTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-phenylprop-2-en-1-ol; 3-phenylprop-2-en-1-ol
• IUPAC传统名: cinnamyl alcohol; zimtalcohol
• 别名: 3-苯基-2-丙烯-1-醇; 肉桂醇; Cinnamyl alcohol; (E)-3-phenylprop-2-en-1-ol; 3-Phenyl-2-propen-1-ol; 3-phenylprop-2-en-1-ol; Styryl Carbinol; CINNAMYL ALCOHOL; Cinnamic Alcohol; FEMA No. 2294; 3-Phenylallyl Alcohol; 3-Phenyl-2-Propen-1-ol; Cinnamyl alcohol; Phenylallyl alcohol

登记号

• CAS号: 4407-36-7; 104-54-1
• EC号: 203-212-3
• MDL号: MFCD00002921
• Beilstein号: 1903999
• 默克索引号: 142302
• PubChem SID: 24900958; 24846655; 162090416; 24890289
• PubChem CID: 5315892
• CHEBI ID: 33227
• CHEMBL: 324794
• Chemspider ID: 21105870
• FEMA编号: 2294
• KEGG ID: C02394
• 维基百科标题: Cinnamyl_alcohol
• 欧洲委员会编号: 65
• Flavis Number: 2.017

理论计算性质

• Acid pKa: 15.622971
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.8158118
• LogD (pH = 7.4): 1.8158118
• Log P: 1.8158118
• 摩尔折射率: 43.1925 cm^3
• 极化性: 16.334349 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder
• 熔点: 30-33 °C; 30-33 °C(lit.); 32-35°C; 33 - 35°C; 33 °C (pure compound); 20-28 °C (depending on source and impurities); 33 °C
• 沸点: 250 °C; 250 °C(lit.); 250.0 °C; 257-258°C
• 闪点: 126 °C; 126°C(258°F); 258.8 °F
• 密度: 1.0397 g/cm3 at 35 °C; 1.04 at 20 °C (water = 1); 1.044; 1.044 g/mL at 25 °C(lit.)
• 蒸汽压: <0.01 mmHg ( 25 °C); 1 mm Hg at 72.6 °C
• 蒸汽密度: 4.6 (vs air)
• 疏水性(logP): 1.608
• 感官: balsam; hyacinth; sweet

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: GE2200000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: 22-36/38-43; R:22
• 安全公开号: 24-26-36/37; 26-36/37; S:36/37/39
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H317-H319; H302-H315-H319-H317
• GHS警示性声明: P280H-P262-P305+P351+P338; P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• 保存温度: 2-8°C
• Regulation Compliance: 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%; ≥97.0% (GC); ≥98%; ≥98% (GC); 95%; 95+%; 98%
• 级别: analytical standard; Halal; Kosher; NI; purum
• 有效期: (limited shelf life, expiry date on the label)
• 线性分子式: C6H5CH=CHCH2OH
• 分类: Genuine Natural Compounds

详细说明

MP Biomedicals - 05208921

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02150693

Purity: ~98%

Sigma Aldrich - W229407

包装
1 kg in glass bottle
5 kg in steel drum
1 sample in glass bottle
10, 25 kg in poly drum
Application
结构单元 - 肉桂醇是肉桂酯的结构单元，可通过与羧酸或羧酸衍生物反应生成肉桂酯。某些肉桂酯还用作芳香剂组分。

Sigma Aldrich - 108197

包装
5, 100, 500 g in poly bottle

参考文献

• Protection of carboxylic acids as cinnamyl esters has been reported: J. Chem. Soc., Chem. Commun., 707 (1996). They can be cleaved under neutral conditions with Hg(II) or KSCN: Tetrahedron Lett., 2081 (1977).
• Allylic alcohols react with primary or secondary amines in the presence of SnCl₂ and a Pd(0) catalyst to give allylic amines regioselectively: Chem. Lett., 1121 (1995):