uspto-grants-1997_04 · 10.6084/m9.figshare.5104873.v1 · US05620677
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IDENTITY
结构与身份
- 标准SMILES
- CCCCCCCCCC(C)O
- InChIKey
- XMUJIPOFTAHSOK-UHFFFAOYSA-N
- 分子式
- C11H24O
- 平均分子量
- 172.31 g/mol
- 单同位素质量
- 172.18271539
COMPUTED
结构计算性质
- XLogP
- 4.5
- 极性表面积
- 20.2 Ų
- 氢键供体
- 1
- 氢键受体
- 1
- 可旋转键
- 8
- 重原子
- 12
- 形式电荷
- 0
- 复杂度
- 81
PROPERTIES
实验与物化性质
Density
0.828-0.831 (20 °C)
Solubility
0.197 mg/mL at 25 °C
insoluble in water; soluble in alcohol and ether
(in ethanol)
Boiling Point
232.00 to 233.00 °C. @ 760.00 mm Hg
233 °C
Melting Point
-11.00 to -9.00 °C. @ 760.00 mm Hg
Refractive Index
1.437-1.439
Physical Description
Colorless liquid; [MSDSonline]
Liquid
colourless liquid
Kovats Retention Index
1287；1285；1287；1294；1288；1286；1298；1270
1309；1311；1307；1304；1310；1303；1311；1294
1706；1723；1710；1723；1726；1712；1712；1717；1717；1723；1724；1706；1723；1726；1717；1738；1722；1722；1705；1717
GHS
GHS分类
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 128 reports by companies from 6 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
Chemical: 2-Undecanol
2-Undecanol: Does not have an individual approval but may be used under an appropriate group standard
Other Safety Information
Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards Summary
An irritant; [MSDSonline] See 1-Undecanol.
Hazard Classes and Categories
Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)；Aquatic Chronic 2 (100%)
TOXICITY
毒理信息
Adverse Effects
Neurotoxin - Acute solvent syndrome；Occupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
REGULATORY
法规信息
Regulatory Information
Chemical: 2-Undecanol
2-Undecanol: Does not have an individual approval but may be used under an appropriate group standard
PHARMACOLOGY
药理信息
Cellular Locations
Extracellular；Membrane
USES
用途与制造
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
2-Undecanol: ACTIVE
ALIASES
名称与别名
2-UNDECANOLUndecan-2-ol1653-30-12-Hendecanol2-Hydroxyundecanesec-Undecyl AlcoholFEMA No. 324649PCZ1S7LY(+-)-2-UndecanolDTXSID2058673CHEBI:77930RefChem:483844DTXCID107962216-722-6Methyl nonyl carbinol113666-64-1MFCD00021958Undecylic alcohol, sec-METHYLNONYLCARBINOL(+)-2-Undecanol
REACTIONS
参与反应
Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D
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