3-phenylpropanal

• ChemBase编号: 104504
• 分子式: C9H10O
• 平均质量: 134.1751
• 单一同位素质量: 134.07316494
• SMILES: O=CCCc1ccccc1
• Canonical SMILES: O=CCCc1ccccc1
• InChI: InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2
• InChIKey: YGCZTXZTJXYWCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenylpropanal
• IUPAC传统名: benzenepropanal
• 别名: 3-苯基丙醛; 3-苯基丙醛; 苯丙醛; 3-Phenylpropanal; 3-Phenylpropionaldehyde; Benzenepropanal; 3-Phenyl-1-propanal; 3-Phenylpropanaldehyde; 3-Phenylpropyl aldehyde; Benzylacetaldehyde; Dihydrocinnamaldehyde; NSC 9271; 3-Phenylpropanal; 3-Phenylpropionaldehyde; Hydrocinnamaldehyde; Hydrocinnamaldehyde; 3-PHENYLPROPIONALDEHYDE; HYDROCINNAMIC ALDEHYDE

登记号

• CAS号: 104-53-0
• EC号: 203-211-8
• MDL号: MFCD00007021
• Beilstein号: 1071910
• PubChem SID: 24864504; 162092768; 24880309; 24901375
• PubChem CID: 7707
• FEMA编号: 2887
• 欧洲委员会编号: 2013
• Flavis Number: 5.08

理论计算性质

• Acid pKa: 17.444876
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.8969465
• LogD (pH = 7.4): 1.8969465
• Log P: 1.8969465
• 摩尔折射率: 41.0412 cm^3
• 极化性: 15.939513 Å^3
• 极化表面积: 17.07 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

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Pale Yellow Oil
• 熔点: -42°C
• 沸点: 221-224°C; 222-223°C; 97-98 °C/12 mmHg(lit.)
• 闪点: 203 °F; 95 °C; 95°C; 95°C(203°F)
• 密度: 1.01 g/ml; 1.017; 1.019 g/mL at 25 °C(lit.)
• 折射率: 1.5230; n20/D 1.523; n20/D 1.523(lit.)
• 感官: almond; cherry; chocolate; cinnamon; clove; honey; hyacinth; musty; herbaceous; earthy; peach; plum; strawberry; sweet; meaty; spicy; vegetable

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: Air Sensitive
• RTECS编号: MW4890000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 危险公开号: 36/37/38; 36/38; R:36/37/38
• 安全公开号: 26-36; 26-37; S:20-25-26-37/39
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319; H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• 保存温度: 2-8°C
• 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: ≥90%; ≥90% (GC); 90%; 95%; 95+%; 98%
• 级别: Halal; Kosher; NI; technical; technical grade
• 杂质: <5% 3-phenyl-1-propanol
• 线性分子式: C6H5CH2CH2CHO

详细说明

MP Biomedicals - 02156196

Purity: 95%
1 ml = approx. 1.01 g

MP Biomedicals - 05207611

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W288705

Biochem/physiol Actions
20ppm 时的味道
Other Notes
天然存在：肉桂、番茄、鸡肉、啤酒和牛至。
包装
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum

Sigma Aldrich - 393193

包装
100 mL in glass bottle