기본 정보
- 표준 SMILES
O=S1(=O)CCCCO1- InChIKey
MHYFEEDKONKGEB-UHFFFAOYSA-N- 분자식
- C4H8O3S
- 평균 분자량
- 136.17 g/mol
- 단동위원소 질량
- 136.01941529
이름 및 식별자
- 우선 이름
- 1,4-Butane sultone
- IUPAC
- oxathiane 2,2-dioxide
- 영어명
- 1,4-Butane sultone
- 분자식
- C4H8O3S
- 분자량
- 136.17
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
1633-83-6- PubChem CID
- 15411
- DTXSID
DTXSID4061836- UNII
- 4E0C1CLI2C
- EC Number
- 216-647-9
- Nikkaji
- J3.676E
물성
구조 계산 물성
- XLogP
- 0.1
- 극성 표면적
- 51.8 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 153
실험 및 물리화학적 성질
Physical Description
Liquid
Clear faintly brownish-yellow liquid; [MSDSonline]
물리화학적 성질
- 녹는점
- 12 · 12-15 °C (lit.)
- 끓는 점
- 165 °C/25 · >165 °C/25 mmHg (lit.)
- 밀도
- 1.331 g/mL · 1.331 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.464(lit.)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 54 g/l · 54g/l(분해)
- 물리적 상태
- 액체
- 색상
- 무색~황색으로 투명함
- 수용성
- 54 g/L · 54g/L(20℃) 분해
- 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
- EPA
- 1 · 1,2-Oxathiane, 2,2-dioxide (1633-83-6)
화학적 성질
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.
안전 및 규제
GHS 분류
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.
유해성 정보
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)]
독성 정보
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.
규제 정보
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
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- RP4300000
- ridadr
- 2810
- 독성
- LD50 orally in Rabbit: 500 mg/kg
- HS 번호
- 29349990
- risk_code
- 22-40-68-20/21/22
- hazard_code
- Xn
- safety_code
- 22-36/37-45-36
- 포장분류
- III
- 위험 등급
- 6.1(b)
- Hazard Classifications
- Acute Tox. 4 OralCarc. 2Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
- 유해 물질 데이터
- 1633-83-6(Hazardous Substances Data)
화학 및 산업
용도 및 제조
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
응용 분야
개요1,4-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].
용도1,4-Butane Sultone is an alkylating agent with weak carcinogenic activity.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
관련 반응
연결된 노트
불러오는 중…