3-Cyclohexene-1-carboxylicacid, 3-ethyl-4-(4-methoxyphenyl)-2-methyl-
- 中文别名：6-乙基-4-甲氧基-5-甲基-2,3,4,5-四氢-[1,1-联苯]-4-羧酸
- 中文释义：6-乙基-4-甲氧基-5-甲基-2,3,4,5-四氢-[1,1-联苯]-4-羧酸
- 英文别名：3-ethyl-4-(4-methoxyphenyl)-2-methylcyclohex-3-ene-1-carboxylic acid;
3-Cyclohexene-1-carboxylic acid,3-ethyl-4-(p-methoxyphenyl)-2-methyl;
ORF 2166;
3-Aethyl-4-(4-methoxy-phenyl)-2-methyl-cyclohex-3-encarbonsaeure;
3-Ethyl-4-(p-methoxyphenyl)-2-methyl-3-cyclohexene-1-carboxylic acid;
U 2911;
3-ethyl-4-(4-methoxy-phenyl)-2-methyl-cyclohex-3-enecarboxylic acid;
CARBESTROL
- CAS No.：1755-52-8
- 分子式：C17H22O3
- 分子量：274.39
- 精确分子量：274.15700
- PSA：46.53000
- InChI：The Key: VJKVHUZOVAWKEB-UHFFFAOYSA-N
- 分子结构式：
物化性质
- 密度：
- 1.081g/cm3
- 沸点：
- 426.1ºC at 760mmHg
- 闪点：
- 152.3ºC
- 折射率：
- 1.531
- 蒸汽压：
- 5.09E-08mmHg at 25°C
- 存储条件/存储方法：
- 库房低温通风干燥
安全信息
- 密度：
- 1.081g/cm3
- 沸点：
- 426.1ºC at 760mmHg
- 闪点：
- 152.3ºC
- 折射率：
- 1.531
- 蒸汽压：
- 5.09E-08mmHg at 25°C
- 存储条件/存储方法：
- 库房低温通风干燥
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- GW4430000
- CHEMICAL NAME :
- 3-Cyclohexene-1-carboxylic acid, 3-ethyl-4-(p-methoxyphenyl)-2-methyl-
- CAS REGISTRY NUMBER :
- 1755-52-8
- BEILSTEIN REFERENCE NO. :
- 2653888
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 3
- MOLECULAR FORMULA :
- C17-H22-O3
- MOLECULAR WEIGHT :
- 274.39
- WISWESSER LINE NOTATION :
- L6UTJ AR DO1& B2 C1 DVQ
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human
- DOSE/DURATION :
- 126 mg/kg/6W-I
- TOXIC EFFECTS :
- Behavioral - anorexia (human) Gastrointestinal - hypermotility, diarrhea Gastrointestinal - nausea or vomiting
- REFERENCE :
- CCROBU Cancer Chemotherapy Reports, Part 1. (Washington, DC) V.52(6)-59, 1968-75. For publisher information, see CTRRDO. Volume(issue)/page/year: 56,641,1972 ** REPRODUCTIVE DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 16 mg/kg
- SEX/DURATION :
- male 8 day(s) pre-mating
- TOXIC EFFECTS :
- Reproductive - Fertility - male fertility index (e.g. # males impregnating females per # males exposed to fertile nonpregnant females)
- REFERENCE :
- JRPFA4 Journal of Reproduction and Fertility. (Biochemical Soc. Book Depot, POB 32, Commerce Way, Colchester, Essex CO2 8HP, UK) V.1- 1960- Volume(issue)/page/year: 12,381,1966
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 30 ug/kg
- SEX/DURATION :
- female 1 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Fertility - female fertility index (e.g. # females pregnant per # sperm positive females; # females pregnant per # females mated)
- REFERENCE :
- JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 167,105,1969
海关数据
中国海关编码：2918990090
- 概述：
- 2918990090. 其他含其他附加含氧基羧酸（包括酸酐、酰卤化物、过氧化物和过氧酸及该税号的衍生物）. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:30.0%
- 申报要素：
- 品名, 成分含量, 用途
- 摘要/Summary：
- 2918990090. other carboxylic acids with additional oxygen function and their anhydrides, halides, peroxides and peroxyacids; their halogenated, sulphonated, nitrated or nitrosated derivatives. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%
分子结构与计算化学数据
计算化学数据
1.疏水参数计算参考值（XlogP）:3.1
2.氢键供体数量:1
3.氢键受体数量:3
4.可旋转化学键数量:4
5.互变异构体数量:无
6.拓扑分子极性表面积:46.5
7.重原子数量:20
8.表面电荷:0
9.复杂度:378
10.同位素原子数量:0
11.确定原子立构中心数量:0
12.不确定原子立构中心数量:2
13.确定化学键立构中心数量:0
14.不确定化学键立构中心数量:0
15.共价键单元数量:1
