기본 정보
- CAS
16630-55-0- 표준 SMILES
CSCCCOC(C)=O- InChIKey
LPZQTNIAYMRVMF-UHFFFAOYSA-N- 분자식
- C6H12O2S
- 평균 분자량
- 148.23 g/mol
- 단동위원소 질량
- 148.05580062
개요
3-methylthiopropyl acetate is an acetate ester obtained by the formal condensation of the hydroxy group of 3-(methylsulfanyl)propan-1-ol with acetic acid. It has a role as a metabolite. It is an acetate ester and a methyl sulfide. It is functionally related to a 3-methylthiopropanol.
이름 및 식별자
- 우선 이름
- 3-(Methylthio)propyl acetate
- IUPAC
- 3-methylsulfanylpropyl acetate
- 영어명
- 3-(Methylthio)propyl acetate
- 분자식
- C6H12O2S
- 분자량
- 148.22
이름 및 동의어
3-(Methylthio)propyl acetate16630-55-01-Propanol, 3-(methylthio)-, acetate1-Propanol, 3-(methylthio)-, 1-acetateIGN6YR3CJEmethionyl acetateAcetic Acid 3-(Methylthio)propyl EsterEINECS 240-679-2FEMA NO. 3883DTXSID901680873-ACETOXYPROPYL METHYL SULFIDE3-(METHYLTHIO)PROPYL ACETATE [FHFI]
이름 더 보기
FEMA 3883methionol acetate3-MEHTYLTHIO PROPYL ACETATE3-Methylthiopropanol acetate3-(Methylthio)propylAcetate>3-(METHYLTHIO)-1-PROPANOACETATE
RefChem:495605DTXCID2090578240-679-23-Methylthiopropyl acetate3-(methylsulfanyl)propyl acetate3-methylsulfanylpropyl acetateMFCD00053113UNII-IGN6YR3CJE
데이터베이스 식별자
- CAS
16630-55-0- PubChem CID
- 85519
- DTXSID
DTXSID90168087- ChEBI
CHEBI:87281- UNII
물성
구조 계산 물성
- XLogP
- 1.1
- 극성 표면적
- 51.6 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 83.1
실험 및 물리화학적 성질
FragrancesFragrance Ingredient (3-(Methylthio)propyl acetate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.036-1.044
Flavoring AgentsEU Flavoring substances
Solubility
very slightly
very slightly soluble in water; soluble in alcohol and oils
(in ethanol)
Boiling Point
201.00 to 202.00 °C. @ 760.00 mm Hg
201-202 °C
Refractive Index1.461-1.467
Physical Descriptioncolourless liquid with fatty, estery odour
물리화학적 성질
- 끓는 점
- 96 °C/14mmHg · 96°C/14mmHg(lit.)
- 밀도
- 1.041 g/cm3 · 1.041 g/cm3
- FEMA
- 3883 · 3883 | 3-(METHYLTHIO)PROPYL ACETATE
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 98.3% (115 of 117) of all reports.
Not Classified
Aggregated GHS information provided per 117 reports by companies from 3 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: 1-Propanol, 3-(methylthio)-, acetate
1-Propanol, 3-(methylthio)-, acetate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
안전 데이터
- HS 번호
- 2930909899
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
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
응용 분야
출처Reported found in apple, melon, pineappple, beer, malt whiskey and white wine.
용도3-(Methylthio)propyl Acetate is liquid cleaning compound with optimized scent. Also, is perfume compound comprising fragrance modulator compounds and 1-Aza-3,7-dioxabicyclo[3.3.0]octane compounds for increasing and prolonging the intensity of fragrance.
공급사100 곳
梯希爱(上海)化成工业发展有限公司021-67121386 · [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]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
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