1,4-ブタンスルトン
1,4-Butane sultone
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基本情報
- CAS
1633-83-6- 標準SMILES
O=S1(=O)CCCCO1- InChIKey
MHYFEEDKONKGEB-UHFFFAOYSA-N- 分子式
- C4H8O3S
- 平均分子量
- 136.17 g/mol
- 単同位体質量
- 136.01941529
名称と識別子
- 優先名称
- 1,4-Butane sultone
- IUPAC
- oxathiane 2,2-dioxide
- 現地名
- 1,4-ブタンスルトン
- 英語名
- 1,4-Butane sultone
- 分子式
- C4H8O3S
- 分子量
- 136.17
名称と別名
1,4-BUTANE SULTONE1,4-ButanesultoneButane sultone1,2-Oxathiane, 2,2-dioxide1,2-Oxathiane 2,2-dioxideButanesulfoneButanesultone1,4-Butylene sulfone1,4-Butanesulfone1(4)-ButanesultoneBRN 0110588HSDB 5846
名称をさらに表示
1,4-ブタンスルトン4-ヒドロキシ-1-ブタンスルホン酸1,4-スルトン4-ヒドロキシ-1-ブタンスルホン酸スルトン4-ヒドロキシブタン-1-スルホン酸スルトン1,2-オキサチアン2,2-ジオキシドブチルスルトン1,4-ブタンサルトン1,4‐ブタンスルトン-Sultone1,4-Butane1,4-BUTANE SULTON1,4-butylenesulfoneBusulfan Impurity 71,4-Butane suLJACS-1633-83-6δ-Valerosultone
deltaValerosultoneUNII-4E0C1CLI2CEINECS 216-647-9NSC 71999DTXSID4061836NSC-719995-19-01-00010 (Beilstein Handbook Reference)1-BUTANESULFONIC ACID, 4-HYDROXY-, .DELTA.-SULTONE
データベース識別子
- CAS
1633-83-6- PubChem CID
- 15411
- DTXSID
DTXSID4061836- UNII
- 4E0C1CLI2C
- EC Number
- 216-647-9
- Nikkaji
- J3.676E
物性
構造計算による物性補完中
- XLogP
- 0.1
- 極性表面積
- 51.8 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 0
- 重原子数
- 8
- 形式電荷
- 0
- 複雑度
- 153
実験および物理化学的性質
Chemical ClassesOther Classes -> Sulfur Compounds
Physical Description
Liquid
Clear faintly brownish-yellow liquid; [MSDSonline]
物理化学的性質
- 融点
- 12 · 12-15 °C (lit.)
- 沸点
- 165 °C/25 · >165 °C/25 mmHg (lit.)
- 比重(密度)
- 1.331 g/mL · 1.331 g/mL at 25 °C (lit.)
- 屈折率
- 20 · n20/D 1.464(lit.)
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- 54 g/l · 54g/l（分解）
- 外見
- 液体
- 色
- 無色透明～黄色
- 水溶解度
- 54 g/L · 54 g/L (20 °C) で分解
- BRN
- 110588 · 110588
- InChI
- 1S/C4H8O3S/c5-8(6)4-2-1-3-7-8/h1-4H2
- InChIKey
- MHYFEEDKONKGEB-UHFFFAOYSA-N
- SMILES
- O=S1(=O)CCCCO1
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 0.6% (1 of 167) of reports.
Warning
H302 (99.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 167 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
1,2-Oxathiane, 2,2-dioxide is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,2-Oxathiane, 2,2-dioxide are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: 1(4)-butanesultone (EC: 216-647-9)
1,4-Butanesultone: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA mutagen and equivocal tumorigen; [RTECS] May cause irritation; [MSDSonline] See Propane sultone.
Special Reports
THIS IS A REVIEW OF THE HOST MEDIATED ASSAY AND BODY FLUID ASSAY AS REPORTED FOR 208 CHEMICALS. 1,4-BUTANE SULTONE WAS POSITIVE FOR AN UNSPECIFIED STRAIN OF SALMONELLA TYPHIMURIUM.[LEGATOR MS ET AL; AN EVALUATION OF THE HOST MEDIATED ASSAY AND BODY FLUID ANALYSIS A REPORT OF THE USA ENVIRONMENTAL PROTECTION AGENCY GENE-TOX PROGRAM; MUTAT RES 98 (3): 319-74 (1982)]
Hazard Classes and CategoriesAcute Tox. 4 (99.4%)
毒性情報
化学と産業
用途と製造
Uses
Used as research chemical (alkylating agent); Not commercially produced in the US; [HSDB]
RESEARCH CHEMICAL (ALKYLATING AGENT)
U.S. Exports
(1979) No Data
(1981) No Data
U.S. Imports
(1979) No Data
(1981) No Data
U.S. Production
2023: <50,000 lb
(1979) NOT PRODUCED COMMERCIALLY IN U.S.
(1981) NOT PRODUCED COMMERCIALLY IN U.S.
Industry UsesIntermediate
Methods of ManufacturingPROBABLY BY DEHYDRATION OF 4-HYDROXY-1-BUTANESULFONIC ACID
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
1,2-Oxathiane, 2,2-dioxide: ACTIVE
応用分野
用途有機合成原料。
説明1,4-Butane sultone is an impurity in sulfobutyl ether β-cyclodextrin (SBE-β-CD), and has been reported to be a weak carcinogen. 1,4-Butane sultone can be used for preparation of Brnsted acidic ionic liquids and the ionic liquid is green, highly water soluble, thermally stable, specific and catalytically stable, and can be used for the preparation of symmetrical 3,3'-diaryloxyoctanone compounds[1-2].
使用1,4-Butane Sultone is an alkylating agent with weak carcinogenic activity.
上流・下流製品情報
上流原料
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