기본 정보
- 표준 SMILES
COc1ccc2ccc(=O)oc2c1- InChIKey
LIIALPBMIOVAHH-UHFFFAOYSA-N- 분자식
- C10H8O3
- 평균 분자량
- 176.17 g/mol
- 단동위원소 질량
- 176.04734412
개요
Herniarin is a member of the class of coumarins that is coumarin substituted by a methoxy group at position 7. It has a role as a fluorochrome.
이름 및 식별자
- 우선 이름
- Methylumbelliferone
- IUPAC
- 7-methoxychromen-2-one
- 영어명
- 7-Methoxycoumarin
- 분자식
- C10H8O3
- 분자량
- 176.17
이름 및 동의어
7-MethoxycoumarinHerniarin531-59-97-Methoxy-2H-chromen-2-oneAyapaninMethylumbelliferone7-methoxychromen-2-oneHerniarine7-Methoxy-2H-1-benzopyran-2-one2H-1-BENZOPYRAN-2-ONE, 7-METHOXY-DGK72G008ANSC-404559
이름 더 보기
2H-1-Benzopyran-2-one,7-methoxy-AYAPAMINHernianin
CHEBI:5679DTXSID5060196RefChem:25893DTXCID5041354208-513-3Coumarin, 7-methoxy-Methyl umbelliferyl etherMETHOXYCOURMARIN, 7-
데이터베이스 식별자
- CAS
531-59-9- PubChem CID
- 10748
- DTXSID
DTXSID5060196- ChEMBL
CHEMBL49732- ChEBI
CHEBI:5679- UNII
- DGK72G008A
- EC Number
- 208-513-3
- Nikkaji
- J11.715C
물성
구조 계산 물성
- XLogP
- 1.9
- 극성 표면적
- 35.5 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 234
실험 및 물리화학적 성질
SpringerMaterials PropertiesChemical shift
FragrancesFragrance substance (7-Methoxycoumarin) -> IFRA amendment 43
LogP2.13
Solubility0.133 mg/mL
Boiling Point334.00 to 335.00 °C. @ 760.00 mm Hg
Melting Point117 - 118 °C
Physical DescriptionSolid
물리화학적 성질
- 녹는점
- 117 · 117-121 °C(lit.)
- 끓는 점
- 247.77 °C · 247.77°C (rough estimate)
- 밀도
- 1.1795 · 1.1795 (rough estimate)
- 굴절률
- 1.45 · 1.4500 (estimate)
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 에 용해됨DMF
- 물리적 상태
- 가루
- 색상
- 베이지색에서 연어빛이 도는 분홍빛
- 냄새
- 100 %에서 · 100.00%에서. 달콤한 발삼 통카
- 냄새 유형
- 발사믹
- 생물학적 소스
- synthetic
- 수용성
- 혼용 가능
- BRN
- 141728 · 141728
- 주요 응용
- 향료 및 향
- InChI
- 1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3
- InChIKey
- LIIALPBMIOVAHH-UHFFFAOYSA-N
- SMILES
- COc1ccc2C=CC(=O)Oc2c1
- LogP
- 1.821 · 1.821 (est)
- NIST
- 2 H-1-benzopyran-2-one, · 2H-1-benzopyran-2-one, 7-methoxy-(531-59-9)
- EPA
- 2 H-1-Benzopyran-2-one, · 2H-1-Benzopyran-2-one, 7-methoxy- (531-59-9)
화학적 성질
beige to salmon-pinkish powder
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 98.9% (91 of 92) of all reports.
Not Classified
Aggregated GHS information provided per 92 reports by companies from 2 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: 2H-1-Benzopyran-2-one, 7-methoxy-
2H-1-Benzopyran-2-one, 7-methoxy-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- DJ3100380
- HS 번호
- 32129000
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 22-24/25-36-26
- 위험 등급
- IRRITANT
- F 고인화성물질
- 8
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Metabolism/Metabolites7-methoxycoumarin has known human metabolites that include 4-Hydroxy-7-methoxycoumarin and 7-Hydroxycoumarin.
Cellular LocationsCytoplasm
용도 및 제조
IFRA Fragrance Standards
7-Methoxycoumarin
2H-1-Benzopyran-2-one, 7-methoxy-; Herniarin
IFRA_STD_158.pdf
43
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Prohibition: This material should not be used as a fragrance ingredient_Restriction: This material should be used only in the limited quantity as stated in the Standard
General Manufacturing Information2H-1-Benzopyran-2-one, 7-methoxy-: ACTIVE
응용 분야
용도7-Methoxycoumarin is a compound biosynthesized in lavender that exhibits antimicrobial activity.
일반 설명7-Methoxycoumarin is one of the main volatile odorant found in key lime essential oil and tarragon leaves.
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추가 설명
정의ChEBI: A member of the class of coumarins that is coumarin substituted by a methoxy group at position 7.
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