기본 정보
- CAS
87-05-8- 표준 SMILES
CCOc1ccc2c(C)cc(=O)oc2c1- InChIKey
NKRISXMDKXBVRJ-UHFFFAOYSA-N- 분자식
- C12H12O3
- 평균 분자량
- 204.22 g/mol
- 단동위원소 질량
- 204.07864424
개요
7-Ethoxy-4-methyl-2H-1-benzopyran-2-one is a member of coumarins.
이름 및 식별자
- 우선 이름
- 7-Ethoxy-4-methylcoumarin
- IUPAC
- 7-ethoxy-4-methylchromen-2-one
- 현지명
- 7-에톡시-4-메틸쿠마린
- 영어명
- 7-Ethoxy-4-methyl-2H-chromen-2-one
- 분자식
- C12H12O3
- 분자량
- 204.22
이름 및 동의어
7-Ethoxy-4-methylcoumarin87-05-87-Ethoxy-4-methyl-2H-chromen-2-one4-Methyl-7-ethoxycoumarin2H-1-Benzopyran-2-one, 7-ethoxy-4-methyl-Coumarin, 7-ethoxy-4-methyl-7-Ethoxy-4-methyl-2H-1-benzopyran-2-oneZLV1S0NNZHNSC-60561DTXSID3058953RefChem:106061DTXCID1048548
이름 더 보기
7-에톡시-4-메틸쿠마린MorlinTIMTEC-BB SBB010011Cefuroxime Impurity 79METHYL-7-ETHOXYCOUMARIN, 4-7-Ethoxy-4-methylcoumarin>7-Ethoxy-4-methylcoumarin 98%
201-721-57-ethoxy-4-methylchromen-2-oneMaraniol7-ethoxy-4-methyl-chromen-2-oneMFCD00016971NSC60561ST0602257-Ethoxy-4-methyl-2H-a-benzopyran-2-one
데이터베이스 식별자
- CAS
87-05-8- PubChem CID
- 66595
- DTXSID
DTXSID3058953- ChEMBL
CHEMBL1982193- ChEBI
CHEBI:169008- UNII
- ZLV1S0NNZH
물성
구조 계산 물성
- XLogP
- 2.6
- 극성 표면적
- 35.5 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 283
실험 및 물리화학적 성질
FragrancesFragrance substance (4-Methyl-7-ethoxycoumarin) -> IFRA amendment 40
Boiling Point350.00 to 352.00 °C. @ 760.00 mm Hg
Melting Point114 °C
Physical DescriptionSolid
물리화학적 성질
- 녹는점
- 114 · 114-116 °C (lit.)
- 끓는 점
- 351.4 · 351.4±37.0 °C(Predicted)
- 밀도
- 1.163 · 1.163±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · -20°C Freezer, Under inert atmosphere
- 용해도
- 에 용해됨DMF
- 물리적 상태
- 고체
- 색상
- 흰색에서 황백색까지
- 냄새
- 100 %에서 · 100.00%에서. 고소한 호두
- 냄새 유형
- 견과류
- BRN
- 169998 · 169998
- InChI
- InChI=1S/C12H12O3/c1-3-14-9-4-5-10-8(2)6-12(13)15-11(10)7-9/h4-7H,3H2,1-2H3
- InChIKey
- NKRISXMDKXBVRJ-UHFFFAOYSA-N
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 100% (91 of 91) of all reports.
Not Classified
Aggregated GHS information provided per 91 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: 2H-1-Benzopyran-2-one, 7-ethoxy-4-methyl-
2H-1-Benzopyran-2-one, 7-ethoxy-4-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesNot Classified
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 29322090
- hazard_code
- Xi
- safety_code
- 24/25
- F 고인화성물질
- 8
- 위험 참고 사항
- Irritant
화학 및 산업
약리 정보
Cellular LocationsMembrane
용도 및 제조
IFRA Fragrance Standards
4-Methyl-7-ethoxycoumarin
2H-1-Benzopyran-2-one, 7-ethoxy-4-methyl-; Coumarin, 7-ethoxy-4-methyl-; 7-Ethoxy-4-methylcoumarin; 4-Methyl-7-ethoxybenzopyrone; Maraniol (commercial name)
IFRA_STD_163.pdf
40
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Prohibition: This material should not be used as a fragrance ingredient
General Manufacturing Information2H-1-Benzopyran-2-one, 7-ethoxy-4-methyl-: INACTIVE
응용 분야
용도Perfumery, flavoring.
일반 설명7-Ethoxy-4-methylcoumarin (EtOMC), also known as ethyl 4-methylumbelliferyl ether, is a coumarin derivative. Its standard molar energy of combustion is 5888.0 ± 3.2kJ·mol1 and standard molar enthalpy of formation in the crystalline phase is 545.4 ± 3.6kJ·mol1.EtOMC can be prepared by reacting methyl acetoacetate with 3-ethoxyphenol in the presence of boron trifluoride dihydrate.The fluorescence quenching of EtOMC is more effective in the presence 4-hydroxy-TEMPO (4-hydroxy-2,2,6,6-tetramethylpiperidin-1-oxyl).
공급사75 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]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
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