1,3-环己二酮 | 504-02-9
中文名称:
1,3-环己二酮
英文名称:
Cyclohexane-1,3-dione
CAS No.:
504-02-9
分子式:
C6 H8 O2
分子量:
112.1265
名称和标识符
MDL
MFCD00001585
InChIKey
HJSLFCCWAKVHIW-UHFFFAOYSA-N
Inchi
1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2
SMILES
O=C1C([H])([H])C(C([H])([H])C([H])([H])C1([H])[H])=O
BRN
385888
别名信息
- 中文别名 -
1,3-环己二酮
1,3-环己二酮[用于高效液相色谱标记]
1,3 环己二酮
1,3-Cyclohexanedione 1,3-环己二酮
1,3-Cyclohexanedione [for HPLC Labeling] 1,3-环己二酮[用于高效液相色谱标记]
1,3-环己
1,3-环已二酮
环己烷-1,3-二酮
1,3-环己二酮(白色至淡黄色固体)
1,3-环己烷二酮
1,3-環己二酮
1,4-环己酮单乙二醇缩酮
3-环己二酮
二氢间苯二酚
二氫間苯二酚
氢化间苯二酚
- 英文别名 -
1,3-Cyclohexanedione
Dihydroresorcinol
1,3-cycloadipicketone
1,3-Dioxocyclohexane
Cyclohexane-1,3-dione
1,3-Cyclohexanedione [for HPLC Labeling]
1,3-Cyclohexandione
Hydroresorcinol
1,3 Cyclohexanedione
Resorcinol, dihydro-
1,3-Cyclohexanone
1,3-Benzenediol, dihydro-
1,3-cyclohexane dione
cyclohexane-1,3-quinone
6UK3D2BXJT
HJSLFCCWAKVHIW-UHFFFAOYSA-N
1,3-cyclohexandion
1, dihydro-
1,3-cylohexanedione
1,3 cyclohexandione
cyclohexane1,3-dione
3,5-cyclohexanedione
1.3-cyclohexaned
UNII-6UK3D2BXJT
cyclohexane 1,3-dione
1,3-cyclohexane-dione
DTXCID9024433
NSC57477
1,3-Cyclohexanedione, purum, for fluorescence, >=97.0% (T)
CHEBI:17766
Cyclohexan-1,3-dione
BCP9000566
CS-W007466
1,3-Cyclohexanedione, 97%
EC 207-980-0
NCGC00255863-01
AKOS000119320
NSC 57477
cyclohexane-1,3dione
504-02-9
SY004453
FT-0606599
MFCD00001585
Cyclohexane-1,3-dione
Dihydroresorcinol
AI3-11062
Tox21_302158
CAS-504-02-9
NS00006784
STR00599
Q15401966
WLN: L6V CVTJ
EINECS 207-980-0
J-520150
1.3-cyclohexanedione
cyclohexa-3,5-diene-1,3-diol
DTXSID1044433
BDBM22770
C01066
cyclohexan-1
NSC-57477
F0001-1313
A828104
cyclo-hexane-1,3-dione
HY-W007466
cyclohexan- 1,3-dione
CYCLOHEXANE-1,3-DIONE
PB42931
CHEMBL363919
AC-6960
EN300-19002
BCP24444
DIHYDRORESORCINOL [MI]
SCHEMBL106541
AM20070493
1,3-Cyclohexanedione,99%
物化性质
实验特性
LogP
0.69860
PSA
34.14000
Merck
3178
折射率
1.4576 (estimate)
水溶性
溶解
沸点
235.1°C at 760 mmHg
熔点
104.0 to 108.0 deg-C
闪点
85.7℃
FEMA
3102
颜色与性状
无色固体
溶解性
溶于水
敏感性
对热和空气敏感
酸度系数(pKa)
5.26(at 25℃)
密度
1.100(lit.)
计算特性
精确分子量
112.05200
氢键供体数量
0
氢键受体数量
2
可旋转化学键数量
0
同位素质量
112.05243
重原子数量
8
复杂度
113
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)
0
互变异构体数量
5
表面电荷
0
拓扑分子极性表面积
34.1
海关数据
海关编码
2914399090
海关数据
中国海关编码:
2914299000
概述:
2914299000. 其他不含其他含氧基的环烷酮、环烯酮或环萜烯酮. 增值税率:17.0%. 退税率:13.0%. 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:
2914299000. other cyclanic, cyclenic or cyclotherpenic ketones without other oxygen function. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:5.5%. General tariff:30.0%
生产方法和用途
方法
其制备方法是用间苯二酚在兰尼镍催化剂存在下进行加氢反应而得到产品。
将间苯二酚与****溶液投入压热釜,加入镍催化剂,在50℃、70-100大气压通氢反应10-12h。然后降温、泄压,滤除催化剂,滤液用浓盐酸酸化,冷至0℃,滤出结晶,即1,3-环己二酮粗品。粗品用热苯重结晶,得成品。
用途
用作医药中间体
1,3-环己基二酮是除草剂磺草酮、硝磺酮的中间体。
用于有机合成。
用于有机合成。HPLC标记
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参考资料
Reaxys RN
385888
Beilstein
7(4)1985
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1,3-环己二酮
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磺草酮
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