기본 정보
- CAS
34300-94-2- 표준 SMILES
CC(C)(S)CCO- InChIKey
GBCGIJAYTBMFHI-UHFFFAOYSA-N- 분자식
- C5H12OS
- 평균 분자량
- 120.22 g/mol
- 단동위원소 질량
- 120.060886
개요
3-methyl-3-sulfanylbutan-1-ol is an alkanethiol that is butane substituted at position 1 by a hydroxy group and at position 3 by methyl and sulfanyl groups. A volatile organic compound found in coffee, passion fruit juice, beer and domestic cat urine. It has a role as a mammalian metabolite and a plant metabolite. It is a volatile organic compound, a primary alcohol and an alkanethiol.
이름 및 식별자
- 우선 이름
- 3-Mercapto-3-methyl-1-butanol
- IUPAC
- 3-methyl-3-sulfanylbutan-1-ol
- 현지명
- 3-메르캅토-3-메틸부탄올
- 영어명
- 3-MERCAPTO-3-METHYLBUTANOL
- 분자식
- C5H12OS
- 분자량
- 120.21
이름 및 동의어
3-Mercapto-3-methyl-1-butanol34300-94-23-methyl-3-sulfanylbutan-1-ol3-Mercapto-3-methylbutanol1-Butanol, 3-mercapto-3-methyl-FEMA no. 38541RF3LN9685UNII-1RF3LN96853-Mercapto-3-methyl-1-butanol [FHFI]CHEBI:156142FEMA 3854DTXSID50187870
이름 더 보기
3-메르캅토-3-메틸부탄올3-Sulfanyl-3-methylbutan-1-ol1-Butanol,3-Mercapto-3-Methyl-3-Mercapto-3-methyl-1-butanol>3-MERCAPTO-3-METHYL BUTYL ALCOHOL
RefChem:945383-Methyl-3-sulphanylbutan-1-olDTXCID10110361629-355-5GBCGIJAYTBMFHI-UHFFFAOYSA-N3-Mercapto-3-methylbutan-1-ol3-Methyl-3-sulfanyl-1-butanolMFCD00101881
데이터베이스 식별자
- CAS
34300-94-2- PubChem CID
- 520682
- DTXSID
DTXSID50187870- ChEBI
CHEBI:156142- UNII
- 1RF3LN9685
- EC Number
- 629-355-5
물성
구조 계산 물성
- XLogP
- 0.8
- 극성 표면적
- 21.2 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 7
- 형식 전하
- 0
- 복잡도
- 52
실험 및 물리화학적 성질
FragrancesFragrance Ingredient (3-Mercapto-3-methyl-1-butanol) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.989 (20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
soluble in water at 10 g/l at 20�C, white petrolatum at <100 g/kg at 20�C, acetone and 95% ethanol at 20�C
(in ethanol)
Boiling Point
186.00 °C. @ 730.00 mm Hg
186 °C (730 mm Hg)
Refractive Index1.480-1.490
물리화학적 성질
- 끓는 점
- 190 ℃ · 190℃
- 밀도
- 0.985 g/mL · 0.985 g/mL at 20 °C
- 굴절률
- 20 · n 20/D 1.480
- FEMA
- 3854 · 3854 | 3-MERCAPTO-3-METHYL-1-BUTANOL
- 인화점
- 69 ℃ · 69℃
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 0.6% (1 of 158) of reports.
Danger
H302 (49.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 158 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Hazard Classes and CategoriesAcute Tox. 4 (49.4%)
안전 데이터
- wgk
- 3
- HS 번호
- 2930.90.9250
- risk_code
- 22-41
- hazard_code
- Xn
- safety_code
- 26-39
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1
- 스토리지 클래스
- 10 - Combustible liquids
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
응용 분야
출처Reported found in coffee.
상·하류 제품 정보
하류 제품
공급사90 곳
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
陕西科贝莱药物研发有限公司13119135307 13119135307 · [email protected]
苏州道澜生物医药科技有限公司15952404857 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
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