기본 정보
- CAS
13678-59-6- 표준 SMILES
CSc1ccc(C)o1- InChIKey
RESBOJMQOGJOMW-UHFFFAOYSA-N- 분자식
- C6H8OS
- 평균 분자량
- 128.19 g/mol
- 단동위원소 질량
- 128.02958605
개요
2-methyl-5-(methylthio)furan is a member of the class of furans that is furan substituted by methyl and methylsulfanyl groups at positions 2 and 5, respectively. It is a metabolite found in coffee and human urine. It has a role as a flavouring agent, a plant metabolite and a human urinary metabolite. It is a member of furans and a methyl sulfide.
이름 및 식별자
- 우선 이름
- 2-Methyl-5-(methylthio)furan
- IUPAC
- 2-methyl-5-methylsulfanylfuran
- 영어명
- 5-Methyl-2-(methylthio)furan
- 분자식
- C6H8OS
- 분자량
- 128.19
이름 및 동의어
2-Methyl-5-(methylthio)furanFuran, 2-methyl-5-(methylthio)-2-Methyl-5-(methylsulfanyl)furan2-methyl 5-(methyl thio) furanFEMA No. 3366UNII-41Z7B950JJ41Z7B950JJEINECS 237-170-22-methyl-5-(methylthio)-furanDTXSID9065578CHEBI:89286FEMA 3366
이름 더 보기
2-Methyl-5-(methylthio)5-Methyl-2-methylthiofurane2-methyl-5-(methylthio)-furaMETHYL 5-METHYLFURYL SULFIDE
2-Methyl-5-(methylmercapto)furan2-Methyl-5-(methylthio)furan, 9CIRefChem:88172DTXCID3034379InChI=1/C6H8OS/c1-5-3-4-6(7-5)8-2/h3-4H,1-2HRESBOJMQOGJOMW-UHFFFAOYSA-N13678-59-65-Methyl-2-(methylthio)furan
데이터베이스 식별자
- CAS
13678-59-6- PubChem CID
- 61657
- DTXSID
DTXSID9065578- ChEBI
CHEBI:89286- UNII
- 41Z7B950JJ
- EC Number
- 237-170-2
- Nikkaji
- J100.367D
물성
구조 계산 물성
- XLogP
- 2.7
- 극성 표면적
- 38.4 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 74.9
실험 및 물리화학적 성질
FragrancesFragrance Ingredient (2-Methyl-5-(methylthio)furan) -> IFRA transparency List
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.055-1.059/ (20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; soluble in corn oil
Miscible at room temperature (in ethanol)
Boiling Point
66.00 to 67.00 °C. @ 23.00 mm Hg
80 °C (45-50 mm Hg); 66-67 °C (23 mm Hg)
Refractive Index1.514-1.520
Physical DescriptionPale yellow to yellow; strong sulfuraceous, burnt odour, coffee, alliaceous taste
물리화학적 성질
- 끓는 점
- 79 · 79-81°C 50mm
- 밀도
- 1.063 · 1.063
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H226 (99.2%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 123 reports by companies from 4 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Furan, 2-methyl-5-(methylthio)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Furan, 2-methyl-5-(methylthio)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 3 (99.2%)
안전 데이터
- tsca
- TSCA listed
- ridadr
- 3271
- HS 번호
- 2932190090
- risk_code
- 10-22
- hazard_code
- Xn
- safety_code
- 16
- 포장분류
- III
- 위험 등급
- 3
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationFuran, 2-methyl-5-(methylthio)-: ACTIVE
응용 분야
개요2-Methyl-5-(methylthio)furan has a very strong sulfurated odor. May be prepared from 2-methylfuran with CH3SCl; from 2-methylfuran with an organolithium compound.
출처Reported found as a constituent of coffee
제조 방법
From 2-methylfuran with CH3SCl; from 2-methylfuran with an organolithium compound.
상·하류 제품 정보
하류 제품
공급사34 곳
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
武汉欣扬瑞和化学科技有限公司
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