梣酮

梣酮 基本信息
CAS号 28808-62-0 分子式 C14H16O3
分子量 232.27500 精确质量 　232.11000
PSA 　39.44000 LogP 　3.38420
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等价的CAS号：

28808-62-0,37850-42-3,79297-78-2
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目录
基本信息 物化性质 毒性

基本信息 展开↓

CAS号：
28808-62-0
3D弹球模型：
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分子式：
C14H16O3
分子量：
232.27500
中文名称：
梣酮
英文名称：
FRAXINELLONE
中文别名：
梣酮;
酮
英文别名：
FRAXINELLONE;
(3R,3aR)-3-(3-Furyl)-3a,7-dimethyl-3a,4,5,6-tetrahydro-2-benzofuran-1(3H)-one;
1(3H)-isobenzofuranone, 3-(3-furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-, (3R,3aR)-;
(3R,3aR)-3-(furan-3-yl)-3a,7-dimethyl-3a,4,5,6-tetrahydro-2-benzofuran-1(3H)-one;
fraxinellone;
methyl phenylmethanesulfonate;
Methyl toluenesulfonate;
O/P-Toluenesulfonic acid methyl ester;
methyl toluenesulphonate;
4,5,6,7-tetrahydrothieno [3,2-c]pyridine hcl;
4,5,6,7-tetrahydrothieno[3,2-c]pyridine hydrochloride (1:1);
4,5,6,7-Terahydro-thieno(3,2-c) pyridine HCl;
4,5,6.7-Tetrahydro-thienol[3,2-c]pyridine HCl;
4,5,6,7-Tetrahydrothiophene[3,2-c]pyridine hydrochloride;
4,5,6,7-Tetrahydro-thieno[3,2-c]pyridine hydrochloride;
4,5,6,7-Tetrahydrothieno[3,2,c]pyridine hydrochloride
精确分子量/精确质量：
232.11000
极性分子表面积/PSA：
39.44000
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。
InChI：
InChI=1/C14H16O3/c1-9-4-3-6-14(2)11(9)13(15)17-12(14)10-5-7-16-8-10/h5,7-8,12H,3-4,6H2,1-2H3/t12-,14+/m0/s1

物化性质展开↓

密度：
1.18 g/cm3
熔点：
116ºC
沸点：
372.9ºC at 760 mmHg
闪点：
179.3ºC
折射率：
1.552
蒸汽压：
9.29E-06mmHg at 25°C

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
TI3767000
CHEMICAL NAME :
Phthalide, 3-(3-furyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-
CAS REGISTRY NUMBER :
28808-62-0
LAST UPDATED :
198910
DATA ITEMS CITED :
5
MOLECULAR FORMULA :
C14-H16-O3
MOLECULAR WEIGHT :
232.30

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
274 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
PLMEAA Planta Medica. (Georg Thieme Verlag, Postfach 732, D-7000 Stuttgart 1, Fed. Rep. Ger.) V.1- 1953- Volume(issue)/page/year: 53,399,1987
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
116 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
PLMEAA Planta Medica. (Georg Thieme Verlag, Postfach 732, D-7000 Stuttgart 1, Fed. Rep. Ger.) V.1- 1953- Volume(issue)/page/year: 53,399,1987
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
430 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
PLMEAA Planta Medica. (Georg Thieme Verlag, Postfach 732, D-7000 Stuttgart 1, Fed. Rep. Ger.) V.1- 1953- Volume(issue)/page/year: 53,399,1987
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
355 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
PLMEAA Planta Medica. (Georg Thieme Verlag, Postfach 732, D-7000 Stuttgart 1, Fed. Rep. Ger.) V.1- 1953- Volume(issue)/page/year: 53,399,1987 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
424 mg/kg
SEX/DURATION :
female 5-8 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - female fertility index (e.g. # females pregnant per # sperm positive females; # females pregnant per # females mated)
REFERENCE :
PLMEAA Planta Medica. (Georg Thieme Verlag, Postfach 732, D-7000 Stuttgart 1, Fed. Rep. Ger.) V.1- 1953- Volume(issue)/page/year: 53,399,1987
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