기본 정보
- CAS
13679-61-3- 표준 SMILES
CSC(=O)c1ccco1- InChIKey
ISKUAGFDTRLBHG-UHFFFAOYSA-N- 분자식
- C6H6O2S
- 평균 분자량
- 142.18 g/mol
- 단동위원소 질량
- 142.0088506
개요
Methyl 2-thiofuroate is a furoic acid.
이름 및 식별자
- 우선 이름
- Methyl 2-thiofuroate
- IUPAC
- S-methyl furan-2-carbothioate
- 영어명
- Methyl 2-thiofuroate
- 분자식
- C6H6O2S
- 분자량
- 142.18
이름 및 동의어
Methyl 2-thiofuroate13679-61-3Methyl thiofuroateS-Methyl 2-furancarbothioateS-Methyl thiofuroateMethylthiol furoate2-Furancarbothioic acid, S-methyl ester2-Furoic acid, thio-, S-methyl esterMethyl thio-2-furoateS-Methyl thio-2-furoateFEMA No. 3311EINECS 237-177-0
이름 더 보기
FEMA 3311CL057Mehtyl 2-thiolfuroateMethyl 2-thiolfuroateS-METHYL 2-THIOFUROATE
9H9BCF87R7METHYL 2-THIOFUROATE [FHFI]DTXSID3065582furan-2-yl(methylsulfanyl)methanoneRefChem:814614DTXCID7034383237-177-0S-methyl furan-2-carbothioate
데이터베이스 식별자
- CAS
13679-61-3- PubChem CID
- 61662
- DTXSID
DTXSID3065582- ChEBI
CHEBI:173597- UNII
- 9H9BCF87R7
- EC Number
- 237-177-0
- Nikkaji
- J101.273H
물성
구조 계산 물성
- XLogP
- 1.4
- 극성 표면적
- 55.5 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 114
실험 및 물리화학적 성질
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.230-1.241
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water,soluble in organic solvents
Miscible at room temperature (in ethanol)
Boiling Point
63.00 °C. @ 2.00 mm Hg
92-93 °C (11mmHg); 62-63 °C (2 mmHg)
Refractive Index1.567-1.573
Physical DescriptionClear liquid; fried,cooked onion aroma
물리화학적 성질
- 끓는 점
- 63 °C2 · 63 °C2 mm Hg(lit.)
- 밀도
- 1.236 g/mL · 1.236 g/mL at 25 °C(lit.)
- 굴절률
- 20 · n20/D 1.569(lit.)
- FEMA
- 3311 · 3311 | METHYL 2-THIOFUROATE
- 인화점
- 201 °F · 201 °F
- 저장 조건
- Store at room temperature
- 물리적 상태
- 투명한 액체
- Specific Gravity
- 1.236 · 1.236
- 색상
- Light orange to Yellow to Green
- 냄새
- 0.1 % · 디프로필렌 글리콜 중 0.10%. 우유빛 크림 튀긴 요리된 양파
- 냄새 유형
- 마늘 냄새
- 생물학적 소스
- synthetic
- JECFA Number
- 1083 · 1083
- 주요 응용
- 향료 및 향
- InChI
- 1S/C6H6O2S/c1-9-6(7)5-3-2-4-8-5/h2-4H,1H3
- InChIKey
- ISKUAGFDTRLBHG-UHFFFAOYSA-N
- SMILES
- CSC(=O)c1ccco1
- LogP
- 1.4 · 1.40
- NIST
- 2 · 2-Furancarbothioic acid, s-methyl ester(13679-61-3)
- EPA
- 2 · 2-Furancarbothioic acid, S-methyl ester (13679-61-3)
화학적 성질
Methyl 2-thiofuroate has a fried, cooked-onion odor.
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 10.3% (149 of 1447) of reports.
Warning
H302 (89.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1447 reports by companies from 3 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: 2-Furancarbothioic acid, S-methyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Furancarbothioic acid, S-methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (89.7%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 29321900
- risk_code
- 22
- hazard_code
- Xn
- safety_code
- 24/25
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
Use Classification
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information2-Furancarbothioic acid, S-methyl ester: ACTIVE
응용 분야
개요Methyl 2-thiofuroate has a fried, cooked onion odor.
출처Reported found in coffee and dairy product
상·하류 제품 정보
상류 원료
공급사100 곳
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