1,3-Benzodioxole,5-propyl-
- 中文别名：6-氯-2,3-二氢-1,4-苯并噁嗪-3-酮-4-乙酸
- 中文释义：二氢黄樟素;二氢黄樟脑
- 英文别名：5-propyl-1,3-benzodioxole;
1,3-Benzodioxole,5-propyl;
4-propyl-1,2-methylenedioxybenzene;
2',3'-Dihydrosafrole;
RCRA waste number U090;
RCRA waste no. U090;
Dihydrosafrole;
4-n-propyl-methylenedioxybenzene;
5-propyl Benzodioxole;
Safrole,dihydro
- CAS No.：94-58-6
- 分子式：
C10H12O2
- 分子量：164.2
- 精确分子量：164.08400
- PSA：18.46000
- 分子结构式：
物化性质
- 密度：
- 1.095 g/cm3
- 沸点：
- 233.1ºC at 760 mmHg
- 闪点：
- 99.3ºC
- 折射率：
- 1.533
- 稳定性相关：
1. 存在于烟气中。
2. 有致癌活性。
- 其它信息：
1. 沸点（ºC）：228
2. 相对密度(d204) ：1.0698
安全信息
- 密度：
- 1.095 g/cm3
- 沸点：
- 233.1ºC at 760 mmHg
- 闪点：
- 99.3ºC
- 折射率：
- 1.533
- 稳定性相关：
1. 存在于烟气中。
2. 有致癌活性。
- 其它信息：
1. 沸点（ºC）：228
2. 相对密度(d204) ：1.0698
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- DA6125000
- CHEMICAL NAME :
- Benzene, 1,2-methylenedioxy-4-propyl-
- CAS REGISTRY NUMBER :
- 94-58-6
- BEILSTEIN REFERENCE NO. :
- 0131188
- LAST UPDATED :
- 199710
- DATA ITEMS CITED :
- 17
- MOLECULAR FORMULA :
- C10-H12-O2
- MOLECULAR WEIGHT :
- 164.22
- WISWESSER LINE NOTATION :
- T56 BO DO CHJ G3
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- Standard Draize test
- ROUTE OF EXPOSURE :
- Administration onto the skin
- SPECIES OBSERVED :
- Rodent - rabbit
- REFERENCE :
- FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 12,527,1974 ** ACUTE TOXICITY DATA **
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 2260 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 7,18,1965
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 3700 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 7,18,1965
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 2830 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- COREAF Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. (Paris, France) V.1-261, 1835-1965. For publisher information, see CRASEV. Volume(issue)/page/year: 250,1148,1960
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Administration onto the skin
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- >5 gm/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 12,527,1974 ** OTHER MULTIPLE DOSE TOXICITY DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 78750 mg/kg/15W-I
- TOXIC EFFECTS :
- Related to Chronic Data - death
- REFERENCE :
- TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 7,18,1965 ** TUMORIGENIC DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 101 gm/kg/81W-C
- TOXIC EFFECTS :
- Tumorigenic - Carcinogenic by RTECS criteria Gastrointestinal - tumors Liver - tumors
- REFERENCE :
- FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 19,130,1981
- TYPE OF TEST :
- TD - Toxic dose (other than lowest)
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 163 gm/kg/81W-C
- TOXIC EFFECTS :
- Tumorigenic - Carcinogenic by RTECS criteria Lungs, Thorax, or Respiration - tumors Liver - tumors
- REFERENCE :
- JNCIAM Journal of the National Cancer Institute. (Washington, DC) V.1-60, 1940-78. For publisher information, see JJIND8. Volume(issue)/page/year: 42,1101,1969
- TYPE OF TEST :
- TD - Toxic dose (other than lowest)
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 101 gm/kg/81W-C
- TOXIC EFFECTS :
- Tumorigenic - Carcinogenic by RTECS criteria Gastrointestinal - tumors Liver - tumors
- REFERENCE :
- DIGEBW Digestion. (S. Karger Pub., Inc., 79 Fifth Ave., New York, NY 10003) V.1- 1968- Volume(issue)/page/year: 19,42,1979 *** REVIEWS *** IARC Cancer Review:Animal Sufficient Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 10,231,1976 IARC Cancer Review:Human No Adequate Data IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 10,231,1976 IARC Cancer Review:Group 2B IMSUDL IARC Monographs, Supplement. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) No.1- 1979- Volume(issue)/page/year: 7,56,1987 TOXICOLOGY REVIEW IJMDAI Israel Journal of Medical Sciences. (POB 1435, Jerusalem 91013, Israel) V.1- 1965- Volume(issue)/page/year: 10,416,1974
分子结构与计算化学数据
分子结构数据
1、 摩尔折射率：46.59
2、 摩尔体积（cm3/mol）：149.9
3、 等张比容（90.2K）：379.0
4、 表面张力（dyne/cm）：379.0
5、 极化率（10-24cm3）：18.47
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:2
4.可旋转化学键数量:2
5.互变异构体数量:无
6.拓扑分子极性表面积18.5
7.重原子数量:12
8.表面电荷:0
9.复杂度:147
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
