uspto-grants-2013_02 · 10.6084/m9.figshare.5104873.v1 · US08367717B2
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IDENTITY
结构与身份
- 标准SMILES
- CCCCCc1cccs1
- InChIKey
- NOYVOSGVFSEKPR-UHFFFAOYSA-N
- 分子式
- C9H14S
- 平均分子量
- 154.27 g/mol
- 单同位素质量
- 154.08162162
COMPUTED
结构计算性质
- XLogP
- 4.3
- 极性表面积
- 28.2 Ų
- 氢键供体
- 0
- 氢键受体
- 1
- 可旋转键
- 4
- 重原子
- 10
- 形式电荷
- 0
- 复杂度
- 80
PROPERTIES
实验与物化性质
Density
0.942-0.949
Solubility
Practically insoluble to insoluble in water; Soluble in hexane and pentane
Soluble (in ethanol)
Boiling Point
96.00 °C. @ 30.00 mm Hg
202-205 °C
Refractive Index
1.493-1.501
Physical Description
Clear colourless liquid; Fruity, fatty aroma with a cranberry note
Kovats Retention Index
1143；1153；1151；1141；1142；1141；1142
1164；1164；1176；1170；1165；1165；1170；1169；1170；1164
1438；1438；1452；1437；1440；1462；1460；1456；1443.4；1455.9
GHS
GHS分类
GHS Classification
This chemical does not meet GHS hazard criteria for 5.3% (77 of 1442) of reports.
Warning
H302 (92.1%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (89.5%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H332 (89.5%): Harmful if inhaled [Warning Acute toxicity, inhalation]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1442 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 77 of 1442 reports by companies.；There are 6 notifications provided by 1365 of 1442 reports by companies with hazard statement code(s).；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
Chemical: Thiophene, 2-pentyl-
Regulation (EC) No 1831/2003 (amended)
Thiophene, 2-pentyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Acute Tox. 4 (92.1%)；Acute Tox. 4 (89.5%)；Acute Tox. 4 (89.5%)
REGULATORY
法规信息
Regulatory Information
Chemical: Thiophene, 2-pentyl-
Regulation (EC) No 1831/2003 (amended)
Thiophene, 2-pentyl-: Does not have an individual approval but may be used under an appropriate group standard
PHARMACOLOGY
药理信息
Cellular Locations
Membrane
USES
用途与制造
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information
Thiophene, 2-pentyl-: ACTIVE
ALIASES
名称与别名
2-PENTYLTHIOPHENE4861-58-92-n-PentylthiopheneThiophene, 2-pentyl-2-n-Amylthiophene2-pentyl-thiopheneUNII-L79LOS1ZKML79LOS1ZKMEINECS 225-465-9DTXSID8063628FEMA NO. 43872-PENTYLTHIOPHENE [FHFI]sec-PentylthiopheneRefChem:889991-Methyl butyl thiopheneDTXCID4040632225-465-9NOYVOSGVFSEKPR-UHFFFAOYSA-N1-MethylbutylthiopheneC9H14S
REACTIONS
参与反应
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