94-58-6

• 常用中文名：二氢黄樟素
• 常用英文名：5-propyl-1,3-benzodioxole
• CAS号：94-58-6
• 分子式：C₁₀H₁₂O₂
• 分子量：164.20100
• 发布时间：2018-03-23 08:00:00
• 更新时间：2024-01-06 18:48:37

名称

• 中文名: 二氢黄樟素
• 英文名: 5-propyl-1,3-benzodioxole
• 中文别名: 二氢黄樟脑
• 英文别名: 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

物化性质

• 密度: 1.095 g/cm3
• 沸点: 233.1ºC at 760 mmHg
• 分子式: C₁₀H₁₂O₂
• 分子量: 164.20100
• 闪点: 99.3ºC
• 精确质量: 164.08400
• PSA: 18.46000
• LogP: 2.36780
• 折射率: 1.533
• 稳定性:

  1. 存在于烟气中。

  2. 有致癌活性。

• 分子结构:

  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:

  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

• 更多:

  1. 沸点（ºC）：228

  2. 相对密度(d²⁰₄₎ ：1.0698

毒性和生态

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

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