5 -甲基- 2(5H)-呋喃酮
- 中文名称:
- 5 -甲基- 2(5H)-呋喃酮
- 中文别名:
- 5 -甲基- 2(5H)-呋喃酮;
β-当归内酯 5-甲基-2(5H)-呋喃酮 4-羟基-2-戊烯酸-γ-内酯
- 英文名称:
- 2(5H)-Furanone,5-methyl-
- 英文别名:
- β-angelica lactone;
2-Penten-4-olide;
b-AngelicaLactone;
delta1-Angelica lactone;
beta-angelica lactone;
5-methyl-2(5h)-furanon;
5-methylfuran-2(5h)-one;
β-ANGELICA LACTONE;
4-Methyl-2-buten-4-olide;
5-methyl-2,5-dihydrofuran-2-one;
(+/-)-5-methyl-2(5H)-furanone;
5-Methyl-5H-furan-2-one;
2-methyl-2H-furan-5-one
- CAS No.:
- 591-11-7
- 分 子 式:
-
C5H6O2
- 分 子 量:
- 98.11
- 精确分子量:
- 98.03680
- PSA:
- 26.30000
- EINECS:
- 209-700-2
- BRN:
- 108058
- InChI:
- The Key: BGLUXFNVVSVEET-UHFFFAOYSA-N3
- 安全术语:
- Moderately toxic by intraperitoneal route. Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits acrid smoke and irritating fumes. See also KETONES.
- 分子结构式:
-
- SDS:
- 查看
5 -甲基- 2(5H)-呋喃酮 物化性质
- 密度:
- 1.095g/cm3
- 沸点:
- 210ºC at 760 mmHg
- 闪点:
- 78.9ºC
- 折射率:
- 1.459
- 稳定性相关:
1. 存在于烤烟烟叶、烟气中。
- 其它信息:
1. 相对密度(d204) :1.095
2. 折射率(n20D):1.459
5 -甲基- 2(5H)-呋喃酮 毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- LU5100000
- CHEMICAL NAME :
- 2(5H)-Furanone, 5-methyl-
- CAS REGISTRY NUMBER :
- 591-11-7
- BEILSTEIN REFERENCE NO. :
- 0108058
- LAST UPDATED :
- 199709
- DATA ITEMS CITED :
- 3
- MOLECULAR FORMULA :
- C5-H6-O2
- MOLECULAR WEIGHT :
- 98.11
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 :
- 750 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- APTOA6 Acta Pharmacologica et Toxicologica. (Copenhagen, Denmark) V.1-59,
1945-86. For publisher information, see PHTOEH Volume(issue)/page/year:
2,109,1946
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Mammal - cat
- DOSE/DURATION :
- 500 mg/kg
- TOXIC EFFECTS :
- Cardiac - other changes
Vascular - regional or general arteriolar or venous dilation
Gastrointestinal - ulceration or bleeding from stomach
- REFERENCE :
- JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams &
Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10-
Volume(issue)/page/year: 36,355,1929
** TUMORIGENIC DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 2600 mg/kg/65W-I
- TOXIC EFFECTS :
- Tumorigenic - equivocal tumorigenic agent by RTECS criteria
Tumorigenic - tumors at site of application
- REFERENCE :
- BJCAAI British Journal of Cancer. (Macmillan Press Ltd., Houndmills,
Basingstoke, Hants. RG21 2XS, UK) V.1- 1947- Volume(issue)/page/year:
19,392,1965
5 -甲基- 2(5H)-呋喃酮 分子结构与计算化学数据
分子结构数据
1、 摩尔折射率:24.49
2、 摩尔体积(cm3/mol):89.5
3、 等张比容(90.2K):211.6
4、 表面张力(dyne/cm):31.2
5、 极化率(10-24cm3):9.71
计算化学数据
1.疏水参数计算参考值(XlogP):0.6
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:0
5.互变异构体数量:无
6.拓扑分子极性表面积26.3
7.重原子数量:7
8.表面电荷:0
9.复杂度:115
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:1
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