2-phenylacetaldehyde

• ChemBase编号: 1935
• 分子式: C8H8O
• 平均质量: 120.14852
• 单一同位素质量: 120.05751488
• SMILES: O=CCc1ccccc1
• Canonical SMILES: O=CCc1ccccc1
• InChI: InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2
• InChIKey: DTUQWGWMVIHBKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenylacetaldehyde
• IUPAC传统名: phenylacetaldehyde
• 别名: 2-苯基乙醛; 苯乙醛; 苯乙醛 溶液; α-Tolyaldehyde; Phenylacetaldehyde; Phenylacetaldehyde; Benzeneacetaldehyde; Hyacinthin; Phenylacetic Aldehyde; Phenylethanal; alpha-Tolualdehyde; alpha-Toluic Aldehyde; PHENYLACETALDEHYDE, MONOMER; Phenylacetaldehyde solution

登记号

• CAS号: 122-78-1
• EC号: 204-574-5
• MDL号: MFCD00006993
• Beilstein号: 385791
• 默克索引号: 147265
• PubChem SID: 24901365; 24846766; 160965390; 46505999; 24887232; 24901366
• PubChem CID: 998
• Chemspider ID: 13876539
• FEMA编号: 2874
• 美国药典/FDA物质标识码: U8J5PLW9MR
• 维基百科标题: Phenylacetaldehyde
• 欧洲委员会编号: 116
• Flavis Number: 5.03

理论计算性质

JChem

• Acid pKa: 14.98257
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.4523778
• LogD (pH = 7.4): 1.4523778
• Log P: 1.4523778
• 摩尔折射率: 36.4402 cm^3
• 极化性: 14.092365 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.75
• LOG S: -1.76
• 溶解度: 2.08e+00 g/l

分子性质

理化性质

• 溶解度: 2.210 g/L in water
• 熔点: -10 °C(lit.); -10°C
• 沸点: 194-196°C; 195 °C; 195°C
• 闪点: 12 °C; 188.6 °F; 53.6 °F; 68°C(154°F); 86.6°C; 87 °C
• 密度: 0.835-0.846 g/mL at 25 °C; 1.027 g/ml; 1.027 g/mL at 25 °C; 1.035 g/mL at 25 °C; 1.075; 1.079 g/mL; 1.079 g/mL at 20 °C
• 折射率: 1.5350; n20/D 1.375-1.390; n20/D 1.521; n20/D 1.535(lit.)
• 疏水性(logP): 1.78 [HANSCH,C ET AL. (1995)]
• 感官: apple; apricot; berry; cherry; chocolate; grape; grapefruit; honey; hyacinth; lemon; melon; orange; green; nutty; fruity; peach; peanut; wine-like; vegetable; apple; berry; cherry; chocolate; grape; grapefruit; honey; orange; herbaceous; floral; peach; peanut; sweet; green

安全信息

• 保存条件: 2-8°C, Desiccate, Store Under Nitrogen
• RTECS编号: CY1420000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1170
• 德国WGK号: 1; 2
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 11; 22-36/37/38; R:22-36/37/38; R22 R36 R37 R38
• 安全公开号: 16; 26; 26-36; 9-36/37; S:25-26-36/37/39; S26 S36
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS06; GHS07
• GHS警示词: Danger; Warning
• 主要危害: Harmful, Flammable
• GHS危险声明: H225-H315-H319; H301-H315-H319-H335-H227; H302-H315-H319-H335; H315-H319-H335
• GHS警示性声明: P210-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P210-P305 + P351 + P338; P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1170 3/PG 2
• 保存温度: 2-8°C
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; 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%; ≥95%; 95%
• 浓度: ~50% in diethyl phthalate; 10 wt. % in ethanol
• 级别: FG; Halal; Kosher; natural; NI; technical
• 杂质: ≤2% free acid
• 线性分子式: C6H5CH2CHO

详细说明

MP Biomedicals - 02156145

Purity: 95%
1 ml = approx. 1.03 g

MP Biomedicals - 05217736

MP Biomedicals Rare Chemical collection

DrugBank - DB02178

Drug information: experimental

Sigma Aldrich - W287407

Biochem/physiol Actions
5.0ppm 时的味道
Other Notes
天然存在：苹果、杏子、越橘、樱桃、葡萄柚、番石榴、橙皮、桃子、葡萄干、葡萄、芦笋、黑莓、木瓜、甜瓜、卷心菜、甜椒和芹菜叶。
包装
1 kg in glass bottle
玻璃瓶包装
1 sample in glass bottle
5, 10 kg in comp drum

Sigma Aldrich - 107395

Application
与乙酸酐和烯丙基三甲基硅烷 (208264) 一起用于 LiBF4 催化的三组分偶联反应，生成高烯丙基乙酸酯。1
包装
25, 100, 500 mL in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 107395.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - W287415

Biochem/physiol Actions
5ppm 时的味道
General description
天然存在：苹果、杏子、越橘、樱桃、葡萄柚、番石榴、橙皮、桃子、葡萄干、葡萄、芦笋、黑莓、木瓜、甜瓜、卷心菜、甜椒和芹菜叶。
包装
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle

参考文献

• Forms polymer on standing. This can be reconverted to the monomer by distillation.