uspto-grants-1986_09 · 10.6084/m9.figshare.5104873.v1 · US04609650
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IDENTITY
结构与身份
- 标准SMILES
- CCC(O)C(=O)O
- InChIKey
- AFENDNXGAFYKQO-UHFFFAOYSA-N
- 分子式
- C4H8O3
- 平均分子量
- 104.1 g/mol
- 单同位素质量
- 104.04734411
COMPUTED
结构计算性质
- XLogP
- 0.1
- 极性表面积
- 57.5 Ų
- 氢键供体
- 2
- 氢键受体
- 3
- 可旋转键
- 2
- 重原子
- 7
- 形式电荷
- 0
- 复杂度
- 69
PROPERTIES
实验与物化性质
Physical Description
White or almost white crystals or powder; [TCI America MSDS]
Collision Cross Section
124.67 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
120.5 Ų [M-H]-
GHS
GHS分类
GHS Classification
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (25%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (75%): 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, P305+P354+P338, P317, 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 4 reports by companies from 4 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
Hazards Summary
A skin and strong eye irritant; [TCI America MSDS] See 2-Hydroxyisobutyric acid and beta-Hydroxybutyric acid.
Hazard Classes and Categories
Skin Irrit. 2 (100%)；Eye Dam. 1 (25%)；Eye Irrit. 2A (75%)；STOT SE 3 (75%)
ALIASES
名称与别名
2-Hydroxybutyric acid2-HYDROXYBUTANOIC ACID600-15-7alpha-Hydroxybutyric acid2-hydroxy-butanoic acidO0ADR0I4H5NSC-6495CHEBI:1148RefChem:473411209-985-3dl-2-hydroxy-n-butyric acidDL-2-Hydroxybutyric Acid565-70-8Butanoic acid, 2-hydroxy-Butyric acid, 2-hydroxy-MFCD00070502Hydroxybutyric acid.alpha.-Hydroxybutyric acid.alpha.-Hydroxy-n-butyric acidalpha-hydroxybutanoic acid
REACTIONS
参与反应
Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
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Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D
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uspto-grants-1998_11 · 10.6084/m9.figshare.5104873.v1 · US05840732
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uspto-grants-1999_09 · 10.6084/m9.figshare.5104873.v1 · US05952455
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Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D
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Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D
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uspto-grants-2000_01 · 10.6084/m9.figshare.5104873.v1 · US06013792
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