二氢黄樟素

二氢黄樟素 基本信息
CAS号 94-58-6 分子式 C10H12O2
分子量 164.20100 精确质量 　164.08400
PSA 　18.46000 LogP 　2.36780
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目录
基本信息 物化性质 安全信息 合成路线 毒性 结构与计算数据 上下游

基本信息 展开↓

CAS号：
94-58-6
分子式：
C10H12O2
分子量：
164.20100
中文名称：
二氢黄樟素
英文名称：
5-propyl-1,3-benzodioxole
中文别名：
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
精确分子量/精确质量：
164.08400
极性分子表面积/PSA：
18.46000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
BRN：
131188

物化性质展开↓

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

安全信息展开↓

海关代码：
2932999080

合成路线查看所有的合成路线

  • 4043-71-4

    5-[(E)-prop-1-enyl]benzo[1,3]dioxole

  • →

    ~99%

  • 94-58-6

    二氢黄樟素

  • 94-59-7

    黄樟素

  • →

    ~97%

  • 94-58-6

    二氢黄樟素

  • 120-58-1

    异黄樟素

  • →

    ~95%

  • 94-58-6

    二氢黄樟素

毒理性展开↓

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展开↓

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

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