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名称

己烷雌酚

分子类型

小分子

别名

二羟二苯己烷,六羟春情素

英文别名

4-[(1R,2S)-1-ethyl-2-(4-hydroxyphenyl)butyl]phenol | AB01275505-01 | HEXESTROL [JAN] | SR-05000001509-1 | Dihydro-stilbestro | HY-B1662 | s2473 | Tox21_110377 | NCGC00094818-09 | Phenol,4'-(1,2-diethyl-1,2-ethanediyl)bis-, (R*,S*)- | 3,4-Bis(p-hydroxyphen

英文名称

Hexestrol

货号

H109882-10g

包装规格

10g

浓度

≥98%

储存温度

避光

运输条件

常规运输

敏感性

对光敏感

产品介绍

易溶于乙醚，溶于丙酮、乙醇、甲醇、植物油和碱溶液，微溶于苯和氯仿，几乎不溶于水和稀矿酸。低毒，半数致死量（小鼠，经口）1000mg/kg。有致癌的可能性。有刺激性。

应用

可致癌物质的己烷雌酚是一种非类固醇合成雌激素。

CAS号

84-16-2

分子式

C18H22O2

分子量

270.37 g/mol

MDL号

MFCD00068996

PubChem编号

192197

Isomeric SMILES

CC[C@H](C1=CC=C(C=C1)O)[C@@H](CC)C2=CC=C(C=C2)O

IIUPAC Name

4-[(3S,4R)-4-(4-hydroxyphenyl)hexan-3-yl]phenol

INCHI

1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18+

InChi Key

PBBGSZCBWVPOOL-HDICACEKSA-N

Smiles

CCC(C1=CC=C(C=C1)O)C(CC)C2=CC=C(C=C2)O

PubChem SID

504757755

溶解性

不溶于水；极易溶于乙醚；可溶于丙酮、酒精；微溶于苯、氯仿

熔点

185-188°C

氢键供体数Hydrogen Bond Donor Count

氢键受体数Hydrogen Bond Acceptor Count

可旋转键计数Rotatable Bond Count

精确质量Exact Mass

270.162 Da

单同位素质量Monoisotopic Mass

270.162 Da

拓扑极表面积Topological Polar Surface Area

40.500 Å²

重原子数Heavy Atom Count

形式电荷Formal Charge

复杂度Complexity

235.000

同位素原子数Isotope Atom Count

共价键合单元计数Covalently-Bonded Unit Count

XLogP3

5.200

密度

1.093

Reaxy-Rn

2056686

Merck Index

4701

Safety

「No Dangerous Attributes」

「No upstream and downstream information yet」

Technical Documents

「No technical documents」

Articles

「No related articles yet」

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