基本情報
- 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
名称をさらに表示
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
- 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
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
- CAS データベース
- 1633 · 1633-83-6(CAS DataBase Reference)
- EPAの化学物質情報
- 1 · 1,2-Oxathiane, 2,2-dioxide (1633-83-6)
化学的性質
化学的特性Butanesultone is a viscous, clear, colourless – or yellowish/brown – and odourless liquid. When heated, vapours of butanesultone are known to form explosive mixtures with air and are reported to cause explosion hazards.
安全と法規制
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];H315 (65.3%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (65.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (65.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation];H341 (66.5%): Suspected of causing genetic defects [Warning Germ cell mutagenicity];H351 (95.8%): Suspected of causing cancer [Warning Carcinogenicity];H412 (62.9%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
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.;Reported as not meeting GHS hazard criteria per 1 of 167 reports by companies.;There are 11 notifications provided by 166 of 167 reports by companies with hazard statement code(s).;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.
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)
Status: Active Update: 30-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/26087
1,4-Butanesultone: Does not have an individual approval but may be used under an appropriate group standard
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)]
毒性情報
Non-Human Toxicity Excerpts
FEMALE ICR/HA SWISS MICE WERE INJECTED SC WITH 1,4-BUTANE SULTONE ONCE/WK FOR 580 DAYS @ 1.0 MG/0.05 ML TRICAPRYLIN. NO SIGNIFICANT TUMORIGENIC EFFECT WAS NOTED.
1,4-BUTANE SULTONE WAS TESTED IN THE IP HOST-MEDIATED ASSAY, USING ADULT MALE SWISS-WEBSTER MICE AS THE HOST ANIMAL AND SALMONELLA TYPHIMURIUM AS A TEST ORGANISM. IT TESTED POS @ A CONCN OF 106.4 MG/KG IN STRAINS TA1530 AND TA1538 & @ A CONCN OF 138 MG/KG IN STRAIN TA1535.
1,4-BUTANE SULTONE WAS POS FOR RECOMBINOGENIC ACTIVITY IN SACCHAROMYCES CEREVISIAE D3 WHEN ADMIN @ A CONCN OF 1.0% WITHOUT METABOLIC ACTIVATION.
1,4-BUTANE SULTONE WAS TESTED IN THE AMES REVERSION TEST IN SALMONELLA TYPHIMURIUM STRAINS TA1535, TA1536, TA1537, TA1538, TA98 AND TA100 WITHOUT ACTIVATION @ 100 UG (0.73 UMOL/PLATE). IT WAS MUTAGENIC IN STRAINS TA1535, TA1537, AND TA100, CAUSING 500, 66, AND 470 HIS+ REVERTANTS/PLATE (MINUS BACKGROUND), RESPECTIVELY.
For more Non-Human Toxicity Excerpts (Complete) data for 1,4-BUTANE SULTONE (6 total), please visit the HSDB record page.
法規制情報
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)
Status: Active Update: 30-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/26087
1,4-Butanesultone: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- RP4300000
- ridadr
- 2810
- 毒性
- LD50 orally in Rabbit: 500 mg/kg
- hs_code
- 29349990
- risk_code
- 22-40-68-20/21/22
- 化審法
- (5)-531
- 消防法
- 危-4-3-III
- hazard_code
- Xn
- safety_code
- 22-36/37-45-36
- hazard_class
- 6.1(b)
- packing_group
- III
- Hazard Classifications
- Acute Tox. 4 OralCarc. 2Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
- ストレージクラス
- 11 - Combustible Solids
- 有毒物質データの
- 1633-83-6(Hazardous Substances Data)
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;2022: 50,000 - <250,000 lb;2021: 50,000 - <250,000 lb;2020: 50,000 - <250,000 lb
(1979) NOT PRODUCED COMMERCIALLY IN U.S.
(1981) NOT PRODUCED COMMERCIALLY IN U.S.
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.
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