1,4-ブタンスルトン

1,4-Butane sultone

HCID 15411CAS 1633-83-6

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

1,4-BUTANE SULTONE1,4-ButanesultoneButane sultone1,2-Oxathiane, 2,2-dioxide1,2-Oxathiane 2,2-dioxideButanesultoneButanesulfone1,4-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
UNII-4E0C1CLI2CEINECS 216-647-9NSC 71999DTXSID4061836NSC-719995-19-01-00010 (Beilstein Handbook Reference)1,4-BUTANE SULTONE [HSDB]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

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

実験および物理化学的性質

Physical Description · 2 件

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.

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 · 6 件

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 · 3 件

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

Hazards SummaryA mutagen and equivocal tumorigen; [RTECS] May cause irritation; [MSDSonline] See Propane sultone.
Special Reports · 1 件

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%);Skin Irrit. 2 (65.3%);Eye Irrit. 2 (65.3%);STOT SE 3 (65.3%);Muta. 2 (66.5%);Carc. 2 (95.8%);Aquatic Chronic 3 (62.9%)

毒性情報

Non-Human Toxicity Excerpts · 5 件

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 · 3 件

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

化学と産業

用途と製造

Uses · 2 件

Used as research chemical (alkylating agent); Not commercially produced in the US; [HSDB]

RESEARCH CHEMICAL (ALKYLATING AGENT)

U.S. Exports · 2 件

(1979) No Data

(1981) No Data

U.S. Imports · 2 件

(1979) No Data

(1981) No Data

U.S. Production · 3 件

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.

Industry UsesIntermediate
Methods of ManufacturingPROBABLY BY DEHYDRATION OF 4-HYDROXY-1-BUTANESULFONIC ACID
応用分野 · 3 件

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.

サプライヤー50 社

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関連反応

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