uspto-grants-2011_01 · 10.6084/m9.figshare.5104873.v1 · US07868179B2
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IDENTITY
结构与身份
- 标准SMILES
- CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1
- InChIKey
- UFHLMYOGRXOCSL-UHFFFAOYSA-N
- 分子式
- C12H18O4S2
- 平均分子量
- 290.4 g/mol
- 单同位素质量
- 290.0646514
COMPUTED
结构计算性质
- XLogP
- 3.3
- 极性表面积
- 103 Ų
- 氢键供体
- 0
- 氢键受体
- 6
- 可旋转键
- 6
- 重原子
- 18
- 形式电荷
- 0
- 复杂度
- 329
PROPERTIES
实验与物化性质
LogP
2.88
Solubility
0.054 mg/mL at 25 °C
Melting Point
50 - 54.5 °C
Physical Description
Solid
Kovats Retention Index
2198；2167；2175；2177；2154.3；2167；2194；2164.2
3254
GHS
GHS分类
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H411 (33.7%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 83 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
HAZARDS
危害信息
Regulatory Information
2002/2076
Hazard Classes and Categories
Acute Tox. 4 (100%)；Aquatic Chronic 2 (33.7%)
Acute toxicity (Oral) - Category 4；Acute toxicity (Inhalation: Dusts and mists) - Category 4；Serious eye damage/eye irritation - Category 2B；Hazardous to the aquatic environment (Acute) - Category 2；Hazardous to the aquatic environment (Long-term) - Category 2
Hazardous to the aquatic environment (Acute) - Category 2；Hazardous to the aquatic environment (Long-term) - Category 2
REGULATORY
法规信息
Regulatory Information
2002/2076
PHARMACOLOGY
药理信息
Cellular Locations
Membrane
ALIASES
名称与别名
ISOPROTHIOLANE50512-35-1Fuji-oneNKK 100bis(1-methylethyl) 1,3-dithiolan-2-ylidenepropanedioatePropanedioic acid, 1,3-dithiolan-2-ylidene-, bis(1-methylethyl) esterDi-isopropyl 1,3-dithiolane-2-ylidenemalonatediisopropyl 1,3-dithiolan-2-ylidenemalonateDTXSID8058110NNF 10988HCS898G6di(propan-2-yl) 1,3-dithiolan-2-ylidenemalonateCHEBI:60471,3-Dithiolan-2-ylidenepropanedioic acid, bis(1-methylethyl) ester1,3-bis(propan-2-yl) 2-(1,3-dithiolan-2-ylidene)propanedioateRefChem:792266DTXCID7031878FudiolanDiisopropyl 2-(1,3-dithiolan-2-ylidene)malonateFujione
REACTIONS
