2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl octadec-9-enoate

• ChemBase编号: 155739
• 分子式: C28H37F3O4
• 平均质量: 494.5861896
• 单一同位素质量: 494.26439432
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)Oc1ccc2c(cc(=O)oc2c1)C(F)(F)F
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)Oc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• InChI: InChI=1S/C28H37F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(32)34-22-18-19-23-24(28(29,30)31)21-27(33)35-25(23)20-22/h9-10,18-21H,2-8,11-17H2,1H3
• InChIKey: SUYMAHKATXKUBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl octadec-9-enoate
• IUPAC传统名: 2-oxo-4-(trifluoromethyl)chromen-7-yl octadec-9-enoate
• 别名: TFMU-oleate; 4-Trifluoromethylumbelliferyl oleate; 4-(Trifluoromethyl)umbelliferyl oleate

登记号

• MDL号: MFCD01863101
• PubChem SID: 24886799; 162249877; 24900256
• PubChem CID: 5828905

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 9.061586
• LogD (pH = 7.4): 9.061586
• Log P: 9.061586
• 摩尔折射率: 132.654 cm^3
• 极化性: 50.3255 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: dioxane: soluble; DMSO: soluble
• 荧光: λex 385 nm; λem 502 nm in 0.1 M Tris pH 8.0 (lipase)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 级别: for fluorescence
• 运输包装: wet ice
• Empirical Formula (Hill Notation): C28H37F3O4; C28H37O4F3

详细说明

Sigma Aldrich - T5069

Biochem/physiol Actions
Fluorescent lipase substrate (ex. 385 nm, em. 502 nm [pH 8])