uspto-grants-2008_09 · 10.6084/m9.figshare.5104873.v1 · US07425409B2
查看IDENTITY
结构与身份
- 标准SMILES
- CCCCCCCCCCCCCCCCCCCCCCCC(=O)O
- InChIKey
- QZZGJDVWLFXDLK-UHFFFAOYSA-N
- 分子式
- C24H48O2
- 平均分子量
- 368.6 g/mol
- 单同位素质量
- 368.36543077
COMPUTED
结构计算性质
- XLogP
- 10.7
- 极性表面积
- 37.3 Ų
- 氢键供体
- 1
- 氢键受体
- 2
- 可旋转键
- 22
- 重原子
- 26
- 形式电荷
- 0
- 复杂度
- 275
PROPERTIES
实验与物化性质
Melting Point
84.2 °C
Physical Description
Solid; [Merck Index] White solid; [Sigma-Aldrich MSDS]
Solid
Ionization Efficiency
Positive
0.71
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Kovats Retention Index
2685
2760
Collision Cross Section
199.2 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Sample Type: Human bronchoalveolar lavage fluid (BALF); Dataset: Unambiguous Lipids]
216.86 Ų [M+Na]+ [CCS Type: DT; Method: stepped-field];200.57 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
201.11 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
197.93 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
215.5 Ų [M+Na]+;199.9 Ų [M-H]-;200.9 Ų [M-H]-
GHS
GHS分类
GHS Classification
This chemical does not meet GHS hazard criteria for 2.5% (1 of 40) of reports.
Warning
H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (95%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 40 reports by companies.;There are 2 notifications provided by 39 of 40 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
Tetracosanoic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
A skin and strong eye irritant; [Sigma-Aldrich MSDS]
EPA Safer Chemical
Chemical: Lignoceric acid; Green circle - The chemical has been verified to be of low concern based on experimental and modeled data.
Hazard Classes and Categories
Skin Irrit. 2 (97.5%);Eye Irrit. 2 (97.5%);STOT SE 3 (95%)
REGULATORY
法规信息
Regulatory Information
Tetracosanoic acid: Does not have an individual approval but may be used under an appropriate group standard
PHARMACOLOGY
药理信息
Tissue Locations
Fibroblasts
Cellular Locations
Cytoplasm;Extracellular;Membrane;Peroxisome
Metabolite Pathways
Adrenoleukodystrophy, X-linked;Biosynthesis of unsaturated fatty acids;Carnitine-acylcarnitine translocase deficiency
USES
用途与制造
Uses
Found in the seed fat of the Indian tree Adenanthera pavonina and in most natural fats; Obtained from beechwood tar or by distillation of rotten oak wood; [Merck Index]
Use Classification
EPA Safer Chemical Functional Use Classes -> Surfactants
Safer Chemical Classes -> Green circle - The chemical has been verified to be of low concern
General Manufacturing Information
Tetracosanoic acid: ACTIVE
ALIASES
名称与别名
REACTIONS
参与反应
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