(4E)-5-phenylpent-4-ene-1-peroxol

• ChemBase编号: 155673
• 分子式: C11H14O2
• 平均质量: 178.22766
• 单一同位素质量: 178.09937969
• SMILES: c1ccc(cc1)/C=C/CCCOO
• Canonical SMILES: OOCCC/C=C/c1ccccc1
• InChI: InChI=1S/C11H14O2/c12-13-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-5,7-9,12H,2,6,10H2/b9-5+
• InChIKey: MQSMIOKTOYAPHO-WEVVVXLNSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-5-phenylpent-4-ene-1-peroxol
• IUPAC传统名: (4E)-5-phenylpent-4-ene-1-peroxol
• 别名: (E)-5-Phenyl-4-pentenyl hydroperoxide; PHPP solution; trans-5-Phenyl-4-pentenyl hydroperoxide

登记号

• CAS号: 87864-20-8
• MDL号: MFCD00216135
• PubChem SID: 162249811
• PubChem CID: 6438577

理论计算性质

• Acid pKa: 11.7448635
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9983766
• LogD (pH = 7.4): 2.9983575
• Log P: 2.998377
• 摩尔折射率: 53.8987 cm^3
• 极化性: 20.685379 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 闪点: 14 °C; 57.2 °F

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F)
• 联合国危险货物编号: 1170
• 德国WGK号: 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
• 安全公开号: 16
• GHS危险品标识: GHS02
• GHS警示词: Danger
• GHS危险声明: H225
• GHS警示性声明: P210
• 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: -20°C

产品相关信息

• 纯度: ≥90%
• 运输包装: wet ice
• Empirical Formula (Hill Notation): C11H14O2

详细说明

Sigma Aldrich - P6238

Biochem/physiol Actions
Hydroperoxide compound used to assay peroxidase activity. Reduced to 5-phenyl-4E-pentenol (PPA) by plant and animal peroxidases in the presence of reducing substrates by a reaction that can be monitored spectrophotometrically.