HCID78421

2-Mercapto-2-methylpropanoic acid

2-methyl-2-sulfanylpropanoic acid

C4H8O2S120.17 g/molCAS 4695-31-2

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IDENTITY

结构与身份

标准SMILES: CC(C)(S)C(=O)O
InChIKey: JTMBCYAUSCBSEY-UHFFFAOYSA-N
分子式: C4H8O2S
平均分子量: 120.17 g/mol
单同位素质量: 120.02450067

COMPUTED

结构计算性质

已同步

XLogP: 0.7
极性表面积: 38.3 Å²
氢键供体: 2
氢键受体: 3
可旋转键: 1
重原子: 7
形式电荷: 0
复杂度: 87

GHS

GHS分类

来源：PubChem

GHS Classification

Danger

H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.；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

来源：PubChem

Hazard Classes and Categories

Eye Dam. 1 (100%)

USES

用途与制造

来源：PubChem

General Manufacturing Information

Propanoic acid, 2-mercapto-2-methyl-: INACTIVE

ALIASES

名称与别名

共 31 条

2-Mercaptoisobutyric acid4695-31-22-Mercapto-2-methylpropanoic acidMercaptoisobutyric acidXT2NW8D545DTXSID6063561RefChem:474041DTXCID2040523225-159-52-Methyl-2-sulfanylpropanoic acidPropanoic acid, 2-mercapto-2-methyl-2-Mercapto-2-methylpropionic acid2-Mercaptoisobutyricacid2-Mercaptoisobutyric Acid, 90%MFCD00797841EINECS 225-159-52-mercaptoisobutanoic acidUNII-XT2NW8D545SCHEMBL306968SCHEMBL3252615

REACTIONS

参与反应

12 条

全部作为反应物作为生成物作为试剂作为催化剂作为溶剂

HRID28216

uspto-grants-1980_09

作为反应物

uspto-grants-1980_09 · 10.6084/m9.figshare.5104873.v1 · US04225609

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HRID159630

Training data from https://doi.org/10.1039/C8SC04228D (9/10)

作为反应物

Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D

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HRID275594

uspto-grants-1995_02

作为反应物

uspto-grants-1995_02 · 10.6084/m9.figshare.5104873.v1 · US05393875

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HRID346249

uspto-grants-1991_10

作为反应物

uspto-grants-1991_10 · 10.6084/m9.figshare.5104873.v1 · US05061720

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HRID830640

Test data from https://doi.org/10.1039/C8SC04228D

作为反应物

Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

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HRID1391998

uspto-grants-2008_03

作为反应物

uspto-grants-2008_03 · 10.6084/m9.figshare.5104873.v1 · US07341828B2

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HRID1391999

uspto-grants-2008_03

作为反应物

uspto-grants-2008_03 · 10.6084/m9.figshare.5104873.v1 · US07341828B2

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HRID1392000

uspto-grants-2008_03

作为反应物

uspto-grants-2008_03 · 10.6084/m9.figshare.5104873.v1 · US07341828B2

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