Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D
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IDENTITY
结构与身份
- 标准SMILES
- CC(=O)CCCCC(=O)O
- InChIKey
- IZOQMUVIDMLRDC-UHFFFAOYSA-N
- 分子式
- C7H12O3
- 平均分子量
- 144.17 g/mol
- 单同位素质量
- 144.07864424
COMPUTED
结构计算性质
- XLogP
- 0.2
- 极性表面积
- 54.4 Ų
- 氢键供体
- 1
- 氢键受体
- 3
- 可旋转键
- 5
- 重原子
- 10
- 形式电荷
- 0
- 复杂度
- 129
GHS
GHS分类
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (88.6%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 3 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
Hazard Classes and Categories
Skin Corr. 1B (100%)；Eye Dam. 1 (88.6%)
ALIASES
名称与别名
5-Acetylvaleric Acid6-Oxoheptanoic acid3128-07-24U902I8QZONSC-167591DTXSID20953322EINECS 221-512-2NSC 167591RefChem:544240DTXCID401381376221-512-2Heptanoic acid, 6-oxo-5-aceto valeric acid6-oxo-heptanoic acidMFCD000514795-Acetylvalericacid6-ketoheptanoic acid6-Oxoheptanoic acid #6-oxo-n-heptanoic acidUNII-4U902I8QZO
REACTIONS
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