2,6-Octadiene-1,8-diol,2-[(3E)-4,8-dimethyl-3,7-nonadien-1-yl]-6-methyl-, (2Z,6E)-
- 中文别名：谱劳诺托
- 中文释义：谱劳诺托;普劳诺托;(E,Z,E)-7-羟甲基-3,11,15-三甲基-2,6,10,14-十六碳四烯-1-醇
- 英文别名：plaunotol;
18-hydroxygeranylgeraniol;
(E,Z,E)-7-Hydroxymethyl-3,11,15-trimethyl-2,6,10,14-hexadecatetraen-1-ol;
Plaunotolum [Latin];
CS-684;
Plaunotolum;
(2Z,6E)-2-((3E)-4,8-Dimethyl-3,7-nonadienyl)-6-methyl-2,6-octadiene-1,8-diol;
Kelnac;
(2Z,6E)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylocta-2,6-diene-1,8-diol
- CAS No.：64218-02-6
- 分子式：
C20H34O2
- 分子量：306.48
- 精确分子量：306.25600
- PSA：40.46000
- InChI：The Key: SUWYPNNPLSRNPS-UNTSEYQFSA-N
- 分子结构式：
物化性质
- 密度：
- 0.936g/cm3
- 沸点：
- 440.4ºC at 760 mmHg
- 闪点：
- 190.6ºC
- 折射率：
- 1.506
- 其它信息：
1.性状：淡黄色油状物，有芬香，味苦。
2.溶解度：溶于苯、丙酮、醇或醚，不溶于水。
安全信息
- 密度：
- 0.936g/cm3
- 沸点：
- 440.4ºC at 760 mmHg
- 闪点：
- 190.6ºC
- 折射率：
- 1.506
- 其它信息：
1.性状：淡黄色油状物，有芬香，味苦。
2.溶解度：溶于苯、丙酮、醇或醚，不溶于水。
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- MM0330000
- CHEMICAL NAME :
- 2,6,10,14-Hexadecatetraen-1-ol, 7-(hydroxymethyl)-3,11,15-trimethyl-, (E,Z,E)-
- CAS REGISTRY NUMBER :
- 64218-02-6
- LAST UPDATED :
- 199603
- DATA ITEMS CITED :
- 8
- MOLECULAR FORMULA :
- C20-H34-O2
- MOLECULAR WEIGHT :
- 306.54
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 10900 mg/kg
- TOXIC EFFECTS :
- Behavioral - ataxia Lungs, Thorax, or Respiration - respiratory depression Gastrointestinal - hypermotility, diarrhea
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 24,599,1982
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 1 gm/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- SKKNAJ Sankyo Kenkyusho Nempo. Annual Report of Sankyo Research Laboratories. (Sankyo K.K. Sogo Kenkyusho, 1-2-58 Hiro-machi, Shinagawa-ku, Tokyo 140, Japan) No.15- 1963- Volume(issue)/page/year: 37,1,1985
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 29500 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- SKKNAJ Sankyo Kenkyusho Nempo. Annual Report of Sankyo Research Laboratories. (Sankyo K.K. Sogo Kenkyusho, 1-2-58 Hiro-machi, Shinagawa-ku, Tokyo 140, Japan) No.15- 1963- Volume(issue)/page/year: 37,1,1985
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 8100 mg/kg
- TOXIC EFFECTS :
- Behavioral - ataxia Lungs, Thorax, or Respiration - respiratory depression Gastrointestinal - hypermotility, diarrhea
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 24,599,1982
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 903 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- YKYUA6 Yakkyoku. Pharmacy. (Nanzando, 4-1-11, Yushima, Bunkyo-ku, Tokyo, Japan) V.1- 1950- Volume(issue)/page/year: 38,381,1987
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 33725 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- YKYUA6 Yakkyoku. Pharmacy. (Nanzando, 4-1-11, Yushima, Bunkyo-ku, Tokyo, Japan) V.1- 1950- Volume(issue)/page/year: 38,381,1987
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 83 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- SKKNAJ Sankyo Kenkyusho Nempo. Annual Report of Sankyo Research Laboratories. (Sankyo K.K. Sogo Kenkyusho, 1-2-58 Hiro-machi, Shinagawa-ku, Tokyo 140, Japan) No.15- 1963- Volume(issue)/page/year: 37,1,1985 ** OTHER MULTIPLE DOSE TOXICITY DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 10500 uL/kg/5W-I
- TOXIC EFFECTS :
- Liver - fatty liver degeneration Liver - changes in liver weight
- REFERENCE :
- YKYUA6 Yakkyoku. Pharmacy. (Nanzando, 4-1-11, Yushima, Bunkyo-ku, Tokyo, Japan) V.1- 1950- Volume(issue)/page/year: 38,381,1987
- 毒理学数据：
急性毒性LD50雄、雌小鼠，雄、雌大鼠(μl/kg，1μl-相当于本品精制油0.95mg)：8800，8180，10900，11200口服；35500，44000，29500，35000皮下注射。
海关数据
中国海关编码：2905399090
- 概述：
- 2905399090 其他二元醇。监管条件:AB(入境货物通关单,出境货物通关单)。增值税率:17.0%。退税率:9.0%。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, 包装
- 监管条件：
- A.入境货物通关单B.出境货物通关单
- 检验检疫：
- R.进口食品卫生监督检验S.出口食品卫生监督检验M.进口商品检验N.出口商品检验
- 摘要/Summary：
- 2905399090 other diols。supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward)。VAT:17.0%。tax rebate rate:9.0%。MFN tariff:5.5%。general tariff:30.0%
分子结构与计算化学数据
分子结构数据
1、 摩尔折射率：97.37
2、 摩尔体积（cm3/mol）：327.3
3、 等张比容（90.2K）：794.8
4、 表面张力（dyne/cm）：34.7
5、 极化率（10-24cm3）：38.60
计算化学数据
1.疏水参数计算参考值（XlogP）:5.4
2.氢键供体数量:2
3.氢键受体数量:2
4.可旋转化学键数量:11
5.互变异构体数量:无
6.拓扑分子极性表面积40.5
7.重原子数量:22
8.表面电荷:0
9.复杂度:407
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:0
13.确定化学键立构中心数量:3
14.不确定化学键立构中心数量:0
15.共价键单元数量:1
