3-아세틸디메틸아민
3-Acetyl-2,5-dimethylfuran
기본 정보
- CAS
10599-70-9- 표준 SMILES
CC(=O)c1cc(C)oc1C- InChIKey
KBSVBCHYXYXDAG-UHFFFAOYSA-N- 분자식
- C8H10O2
- 평균 분자량
- 138.16 g/mol
- 단동위원소 질량
- 138.06807956
개요
3-acetyl-2,5-dimethylfuran is a member of the class of furans that is furan substituted by methyl, acetyl and methyl groups at positions 2, 3 and 5, respectively. It has a role as a mutagen, a flavouring agent and a plant metabolite. It is a member of furans, a methyl ketone and an aromatic ketone.
이름 및 식별자
- 우선 이름
- 3-Acetyl-2,5-dimethylfuran
- IUPAC
- 1-(2,5-dimethylfuran-3-yl)ethanone
- 현지명
- 3-아세틸디메틸아민
- 영어명
- 3-Acetyl-2,5-dimethylfuran
- 분자식
- C8H10O2
- 분자량
- 138.16
이름 및 동의어
3-Acetyl-2,5-dimethylfuran10599-70-91-(2,5-dimethylfuran-3-yl)ethanone3-Acetyl-2,5-dimethyl furanEthanone, 1-(2,5-dimethyl-3-furanyl)-1-(2,5-Dimethyl-3-furyl)ethan-1-one1-(2,5-dimethylfuran-3-yl)ethan-1-one2,5-Dimethyl-3-acetylfuran1-(2,5-Dimethyl-3-furanyl)ethanone2,5-Dimethyl-3-furyl methyl ketoneFEMA No. 3391DTXSID1030317
이름 더 보기
3-아세틸디메틸아민3-아세틸-2,5-다이메틸퓨란FEMA 33913-axetyl2,5-dimethylfuran2,5-DIMETHYL-3-ACETYL FURAN3-Acetyl-2.5-dimcthyl furan3-Acetyl-2,5-dimethylfuran>3-Acetyl-2,5-dimethylfuran,98%3-Acetyl-2,5-dimethylfuran 98%1-(2,5-Dimethyl-3-furyl)ethanone
3-Acetyl-2-5-dimethylfuranKetone, 2,5-dimethyl-3-furyl methylEINECS 234-216-3UNII-798V2T7ZBV798V2T7ZBVFuran, 3-acetyl-2,5-dimethylNSC-5042541-(2,5-Dimethyl-3-furanyl)-Ethanone
데이터베이스 식별자
- CAS
10599-70-9- PubChem CID
- 61527
- DTXSID
DTXSID1030317- ChEMBL
CHEMBL1894194- ChEBI
CHEBI:167367- UNII
- 798V2T7ZBV
- EC Number
- 234-216-3
- Nikkaji
- J207.975E
물성
구조 계산 물성
- XLogP
- 1.5
- 극성 표면적
- 30.2 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 142
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Other Organic Compounds
FragrancesFragrance substance (3-Acetyl-2,5-dimethylfuran) -> IFRA amendment 51
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.034-1.048
Flavoring AgentsEU Flavoring substances
Solubility
slightly
Slightly soluble in water; Soluble in propylene glycol, most fixed oils
Soluble (in ethanol)
Boiling Point
62.00 °C. @ 0.25 mm Hg
83 °C (11 mm Hg)
Refractive Index1.488-1.490
Physical Description
Yellow liquid; [Alfa Aesar MSDS]
Liquid
Colorless to yellow liquid; Sweet nutty hazelnut aroma with earthy undertones
물리화학적 성질
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 99.3% (987 of 994) of all reports.
Not Classified
Aggregated GHS information provided per 994 reports by companies from 4 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Ethanone, 1-(2,5-dimethyl-3-furanyl)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Ethanone, 1-(2,5-dimethyl-3-furanyl)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Ethanone, 1-(2,5-dimethyl-3-furanyl)-: Environment tier I assessment
Hazards Summary
Concern for the use of furan related flavoring agents due to genotoxicity of several members, the possibility of reactive metabolite formation, and the carcinogenicity of furan; [JECFA] A skin, mucous membrane, and strong eye irritant; May cause skin sensitization; Toxic by ingestion; [Alfa Aesar MSDS] Search for (10599-70-9[EC/RN Number]) AND (allergic OR dermatitis OR sensitizer OR sensitization): no results; [PubMed] See 2,5-Dimethylfuran.
Hazard Classes and CategoriesNot Classified
안전 데이터
- wgk
- 3
- HS 번호
- 2932190090
- hazard_code
- Xi
- safety_code
- 24/25
- 위험 참고 사항
- Irritant
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
UsesUsed as a flavoring agent; [FDA]
IFRA Fragrance Standards
3-Acetyl-2,5-dimethylfuran
3-Acetyl-2,5-dimethylfuran; 1-(2,5-Dimethyl-3-furyl)ethanone; 2,5-Dimethyl-3-acetylfuran; Ethanone, 1-(2,5-dimethyl-3-furanyl)-
IFRA_STD_266.pdf
51
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Prohibition: This material should not be used as a fragrance ingredient
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
응용 분야
출처Reported found in coffee.
용도3-Acetyl-2,5-dimethylfuran was used in synthesis of:furylfulgide, 2-[1-(2, 5-dimethyl-3-furyl) ethylidene]-3-isopropylidene succinic anhydridechalcones1-(2′,5′-dimethyl-3′-furyl)-3-(aryl)-2-propen-1-one
일반 설명3-Acetyl-2,5-dimethylfuran is a flavouring agent and its specifications were revised.
상·하류 제품 정보
상류 원료
하류 제품
관련 반응
9건
화합물 노트
불러오는 중…