3-Mercaptobutyric acid

HCID 9964084

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基本情報

CAS: 26473-49-4
標準SMILES: CC(S)CC(=O)O
InChIKey: RQPNXPWEGVCPCX-UHFFFAOYSA-N
分子式: C4H8O2S
平均分子量: 120.17 g/mol
単同位体質量: 120.02450067

名称と識別子

優先名称: 3-Mercaptobutyric acid
IUPAC: 3-sulfanylbutanoic acid
英語名: 3-Mercaptobutyric acid
分子式: C4H8O2S
分子量: 120.17

名称と別名

3-mercaptobutyric acidRefChem:502929631-085-83-sulfanylbutanoic Acid26473-49-43-mercaptobutanoic acidButanoic acid, 3-mercapto-3-sulfanylbutanoicAcidSCHEMBL98745SCHEMBL615239SCHEMBL4401508SCHEMBL9248059

名称をさらに表示

DTXSID40949348BBA47349AKOS010616361AS-92144EN300-146594G78566

データベース識別子

CAS: 26473-49-4
PubChem CID: 9964084
DTXSID: DTXSID40949348
EC Number: 631-085-8
Nikkaji: J1.760.517H

物性

構造計算による物性

XLogP: 0.4
極性表面積: 38.3 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 7
形式電荷: 0
複雑度: 72

物理化学的性質

沸点: 194.19 °C · 194.19°C (rough estimate)
比重(密度): 1.1371 · 1.1371
屈折率: 1.4782 · 1.4782 (estimate)
酸解離定数(Pka): 4.3 · 4.30±0.10(Predicted)
InChI: InChI=1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)
InChIKey: RQPNXPWEGVCPCX-UHFFFAOYSA-N
SMILES: C(O)(=O)CC(S)C

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (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.