4-methyl-2-oxo-2H-chromen-7-yl octadec-9-enoate

• ChemBase编号: 153558
• 分子式: C28H40O4
• 平均质量: 440.6148
• 单一同位素质量: 440.29265976
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)Oc1ccc2c(cc(=O)oc2c1)C
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C28H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(29)31-24-19-20-25-23(2)21-28(30)32-26(25)22-24/h10-11,19-22H,3-9,12-18H2,1-2H3
• InChIKey: NKQFKJYKCVDLPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-oxo-2H-chromen-7-yl octadec-9-enoate
• IUPAC传统名: 4-methyl-2-oxochromen-7-yl octadec-9-enoate
• 别名: Oleic acid 4-methylumbelliferyl ester; 4-Methylumbelliferyl oleate; 4-Methylumbelliferyl elaidate

登记号

• CAS号: 69003-01-6; 18323-58-5
• EC号: 273-680-1; 242-210-7
• MDL号: MFCD00037610; MFCD00076095
• Beilstein号: 4887028
• PubChem SID: 162247697; 24886798
• PubChem CID: 6030694

理论计算性质

• 质子供体: 0
• LogD (pH = 5.5): 8.69716
• LogD (pH = 7.4): 8.69716
• Log P: 8.69716
• 摩尔折射率: 131.7215 cm^3
• 极化性: 51.19989 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false
• 质子受体: 2

分子性质

理化性质

• 溶解度: 2-methoxyethanol: soluble; chloroform: soluble; DMSO: soluble
• 熔点: 37-38 °C(lit.)
• 荧光: λex 312 nm in methanol; λex 327 nm; λem 449 nm in 0.1 M phosphate pH 7.0 (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

• 纯度: ≥95% (HPCE); 95-97% (GC)
• 适用性: suitable for fluorescence
• Empirical Formula (Hill Notation): C28H40O4

详细说明

Sigma Aldrich - 75164

Application
suitable as fluorogenic substrate for lipases
Other Notes
Fluorogenic substrate for lipase1