기본 정보
- CAS
51755-85-2- 표준 SMILES
CCCC(CCOC(C)=O)SC- InChIKey
VIQXICKUKPVFRK-UHFFFAOYSA-N- 분자식
- C9H18O2S
- 평균 분자량
- 190.31 g/mol
- 단동위원소 질량
- 190.10275099
개요
(S)-3-Methylthiohexyl acetate is a carboxylic ester.
이름 및 식별자
- 우선 이름
- 3-(Methylthio)hexyl acetate
- IUPAC
- 3-methylsulfanylhexyl acetate
- 영어명
- 3-(Methylthio)hexyl acetate
- 분자식
- C9H18O2S
- 분자량
- 190.3
이름 및 동의어
3-(Methylthio)hexyl acetate51755-85-23-(Methylthio)-1-hexyl acetateFEMA No. 37890GEW9KKA0D1-Hexanol, 3-(methylthio)-, acetate1-Hexanol, 3-(methylthio)-, 1-acetate3-(METHYLTHIO) HEXYL ACETATE [FHFI]RefChem:4956003-(METHYLTHIO) HEXYL ACETATE(+-)-3-(METHYLTHIO)HEXYL ACETATE3-(METHYLTHIO)HEXYL ACETATE, (+-)-
이름 더 보기
FEMA 3789lychee mercaptan acetate(METHYLTHIO)HEXYL ACETATE3-METHYLTHIO-1-HEXYL ACETATE3-(METHYLTHIO)HEX-1-YL ACETATE3-(Methylthio)hexyl acetate USP/EP/BP3-(Methylthio)hexyl acetate >=97%, FG
610-722-33-methylsulfanylhexyl acetate3-(Methylsulfanyl)hexyl acetate(S)-3-Methylthiohexyl acetateUNII-0GEW9KKA0DMFCD002366233-Methylthiohexyl acetate3-methylthiohexylacetat
데이터베이스 식별자
- CAS
51755-85-2- PubChem CID
- 62013
- DTXSID
DTXSID30866217- ChEBI
CHEBI:169213- UNII
- 0GEW9KKA0D
- EC Number
- 610-722-3
- Nikkaji
- J608.416H
물성
구조 계산 물성
- XLogP
- 2.4
- 극성 표면적
- 51.6 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 126
실험 및 물리화학적 성질
FragrancesFragrance Ingredient (3-(Methylthio)hexyl acetate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.982-0.990
Flavoring AgentsEU Flavoring substances
Solubility
soluble in water and fat
(in ethanol)
Boiling Point75 °C (5 mm Hg)
Refractive Index1.461-1.469
Physical Descriptioncolourless liquid
물리화학적 성질
- 끓는 점
- 216 °C · 216 °C
- 밀도
- 0.982 · 0.982
- 굴절률
- 1.464 · 1.4640
- FEMA
- 3789 · 3789 | 3-(METHYLTHIO)HEXYL ACETATE
- 인화점
- 76 °C · 76 °C
- 냄새
- 0.1 % · 디프로필렌 글리콜 중 0.10%. 유황 녹색 매운 야채 열대
- 냄새 유형
- 유황의
- 생물학적 소스
- synthetic
- JECFA Number
- 481 · 481
- 주요 응용
- 향료 및 향
- InChI
- InChI=1S/C9H18O2S/c1-4-5-9(12-3)6-7-11-8(2)10/h9H,4-7H2,1-3H3
- InChIKey
- VIQXICKUKPVFRK-UHFFFAOYSA-N
- SMILES
- C(OC(=O)C)CC(SC)CCC
- LogP
- 2.71 · 2.71
- NIST
- 3 · 3-(Methylthio)hexyl acetate(51755-85-2)
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 67.4% (89 of 132) of all reports.
Warning
H315 (32.6%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P280, P302+P352, P321, P332+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 132 reports by companies from 3 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: 1-Hexanol, 3-(methylthio)-, acetate
1-Hexanol, 3-(methylthio)-, acetate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 1-Hexanol, 3-(methylthio)-, acetate: Environment tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (32.6%)
안전 데이터
- wgk
- 3
- ridadr
- UN 3334
- risk_code
- 38
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard Classifications
- Skin Irrit. 2
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
Cellular LocationsMembrane
용도 및 제조
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
응용 분야
출처Reported found in yellow passion fruit
공급사64 곳
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
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Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
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Aladdin Scientific[email protected]
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