InChIKey | URSUMOWUGDXZHU-UHFFFAOYSA-N |
Inchi | InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(25-14)10-16(22-2)18(23-3)19(17)24-4/h5-10H,1-4H3 |
SMILES | COC1C2C(=O)C=C(C3C=CC(OC)=CC=3)OC=2C=C(OC)C=1OC |
LogP | 3.49440 |
PSA | 67.13000 |
折射率 | 1.574 |
沸点 | 525.7°Cat760mmHg |
熔点 | 166-167 ºC |
闪点 | 232.4°C |
溶解度 | 几乎不溶 (0.019 g/L) (25 ºC), |
颜色与性状 | Powder |
密度 | 1.243±0.06 g/cm3 (20 ºC 760 Torr), |
精确分子量 | 342.11000 |
氢键供体数量 | 0 |
氢键受体数量 | 6 |
可旋转化学键数量 | 5 |
同位素质量 | 342.11 |
重原子数量 | 25 |
复杂度 | 496 |
同位素原子数量 | 0 |
确定原子立构中心数量 | 0 |
不确定原子立构中心数量 | 0 |
确定化学键立构中心数量 | 0 |
不确定化学键立构中心数量 | 0 |
共价键单元数量 | 1 |
疏水参数计算参考值(XlogP) | 3.1 |
互变异构体数量 | 无 |
表面电荷 | 0 |
拓扑分子极性表面积 | 63.2A^2 |
分子量 | 342.3 |
MDL | MFCD00017442 |
海关编码 | 2914509090 |
海关数据 |
中国海关编码:2914509090概述:2914509090 含其他含氧基的酮. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:5.5% 普通关税:30.0% 申报要素:品名, 成分含量, 用途, 丙酮报明包装 Summary:HS:2914509090 other ketones with other oxygen function VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:5.5% General tariff:30.0% |
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1168-42-9的质谱图