1,3-Propanediol,1,3-dimethanesulfonate
- 中文别名：二(甲烷磺酸)1,3-丙二醇酯
- 中文释义：二(甲烷磺酸)1,3-丙二醇酯
- 英文别名：3-methylsulfonyloxypropyl methanesulfonate;
Propylene dimethanesulfonate;
Dimethanesulfonic acid,trimethylene ester;
Trimethylene dimethanesulphonate;
1:3-Dimethanesulfonoxypropane;
1,3-Dimethanesulphonoxypropane;
1,3-PROPANEDIOL,DIMETHANESULFONATE;
1,3-propylene glycol dimesylate;
1,3-propanediol dimesylate;
Propane-1,3-dimethanesulfonate;
dimesylate of 1,3-propanediol;
Trimethylene dimethanesulfonate
- CAS No.：15886-84-7
- 分子式：
C5H12O6S2
- 分子量：232.28
- 精确分子量：232.00800
- PSA：103.50000
- InChI：The Key: MAIFZJHANFOZHK-UHFFFAOYSA-N
- 分子结构式：
物化性质
- 密度：
- 1.4g/cm3
- 沸点：
- 468.3ºC at 760 mmHg
- 闪点：
- 237ºC
- 折射率：
- 1.47
- 蒸汽压：
- 1.7E-08mmHg at 25°C
安全信息
- 密度：
- 1.4g/cm3
- 沸点：
- 468.3ºC at 760 mmHg
- 闪点：
- 237ºC
- 折射率：
- 1.47
- 蒸汽压：
- 1.7E-08mmHg at 25°C
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- TY5400000
- CHEMICAL NAME :
- 1,3-Propanediol, dimethanesulfonate
- CAS REGISTRY NUMBER :
- 15886-84-7
- BEILSTEIN REFERENCE NO. :
- 1791022
- LAST UPDATED :
- 199701
- DATA ITEMS CITED :
- 13
- MOLECULAR FORMULA :
- C5-H12-O6-S2
- MOLECULAR WEIGHT :
- 232.29
- WISWESSER LINE NOTATION :
- WS1&O3OSW1
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 500 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- DOSE :
- 50 mg/kg
- SEX/DURATION :
- female 15 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - urogenital system Reproductive - Effects on Newborn - delayed effects
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- DOSE :
- 50 mg/kg
- SEX/DURATION :
- female 15 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Effects on Newborn - germ cell effects (in offspring) Reproductive - Effects on Newborn - delayed effects
- TYPE OF TEST :
- Sex chromosome loss and nondisjunction
- TYPE OF TEST :
- Cytogenetic analysis
- TYPE OF TEST :
- Dominant lethal test
- TYPE OF TEST :
- Dominant lethal test
- TYPE OF TEST :
- Dominant lethal test
- TYPE OF TEST :
- Dominant lethal test
- TYPE OF TEST :
- Dominant lethal test
MUTATION DATA
- TYPE OF TEST :
- DNA damage
- TEST SYSTEM :
- Rodent - rat Cells - not otherwise specified
- DOSE/DURATION :
- 250 umol/L
- REFERENCE :
- BCPCA6 Biochemical Pharmacology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.1- 1958- Volume(issue)/page/year: 32,2297,1983
海关数据
中国海关编码：2905199090
- 概述：
- 2905199090. 其他饱和一元醇. 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, 包装
- 摘要/Summary：
- 2905199090. saturated monohydric alcohols. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:5.5%. 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）:无
2.氢键供体数量:0
3.氢键受体数量:6
4.可旋转化学键数量:6
5.互变异构体数量:无
6.拓扑分子极性表面积:104
7.重原子数量:13
8.表面电荷:0
9.复杂度:281
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:0
14.不确定化学键立构中心数量:0
15.共价键单元数量:1
