기본 정보
- CAS
25522-96-7- 표준 SMILES
CC(C)=CCC(=O)C1(O)C(O)=C(C(=O)CC(C)C)C(=O)C1CC=C(C)C- InChIKey
QARXXMMQVDCYGZ-UHFFFAOYSA-N- 분자식
- C21H30O5
- 평균 분자량
- 362.5 g/mol
- 단동위원소 질량
- 362.20932405
개요
Isohumulone A is a monoterpenoid.
이름 및 식별자
- 우선 이름
- Isohumulone
- IUPAC
- 3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one
- 영어명
- 3,4-dihydroxy-5-(3-methylbut-2-enyl)-2-(3-methyl-1-oxobutyl)-4-(4-methyl-1-oxopent-3-enyl)cyclopent-2-en-1-one
- 분자식
- C21H30O5
- 분자량
- 362.46
이름 및 동의어
Isohumulone25522-96-73,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one3,4-Dihydroxy-5-(3-methylbut-2-enyl)-2-(3-methyl-1-oxobutyl)-4-(4-methyl-1-oxopent-3-enyl)cyclopent-2-en-1-oneE2S413495YRefChem:1494272-CYCLOPENTEN-1-ONE, 3,4-DIHYDROXY-5-(3-METHYL-2-BUTEN-1-YL)-2-(3-METHYL-1-OXOBUTYL)-4-(4-METHYL-1-OXO-3-PENTEN-1-YL)-247-072-13,4-Dihydroxy-2-(3-methylbutanoyl)-5-(3-methyl-2-butenyl)-4-(4-methyl-3-pentenoyl)-2-cyclopenten-1-oneIsohumulone AUNII-E2S413495Y3,4-Dihydroxy-5-(3-methyl-2-buten-1-yl)-2-(3-methyl-1-oxobutyl)-4-(4-methyl-1-oxo-3-penten-1-yl)-2-cyclopenten-1-one; Iso-n-humulone; IsoHopCO2N
이름 더 보기
30% Iso-alpha-acids Hop Extracts2-(1-Oxo-3-methylbutyl)-3,4-dihydroxy-4-(1-oxo-4-methyl-3-pentenyl)-5-prenyl-2-cyclopentene-1-one2-(3-Methylbutyryl)-3,4-dihydroxy-5-(3-methyl-2-butenyl)-4-(4-methyl-3-pentenoyl)-2-cyclopentene-1-one2-(3-Methylbutanoyl)-3,4-dihydroxy-4-(4-methyl-3-pentenoyl)-5-(3-methyl-2-butenyl)-2-cyclopentene-1-one3,4-Dihydroxy-5-(3-methyl-2-butenyl)-2-(3-methyl-1-oxobutyl)-4-(4-methyl-1-oxo-3-pentenyl)-2-cyclopenten-1-one
EINECS 247-072-1SCHEMBL316229DTXSID90948427CHEBI:1970583,4-dihydroxy-5-(3-methylbut-2-en-1-yl)-2-(3-methylbutanoyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-oneNS00052115Q31555102-Cyclopenten-1-one, 3,4-dihydroxy-5-(3-methyl-2-butenyl)-2-(3-methyl-1-oxobutyl)-4-(4-methyl-1-oxo-3-pentenyl)-
데이터베이스 식별자
- CAS
25522-96-7、467-72-1- PubChem CID
- 93090
- DTXSID
DTXSID90948427- ChEBI
CHEBI:197058- EC Number
- 247-072-1
- Nikkaji
- J130.680D
물성
구조 계산 물성
- XLogP
- 3.8
- 극성 표면적
- 91.7 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 26
- 형식 전하
- 0
- 복잡도
- 685
실험 및 물리화학적 성질
Melting Point62 - 63 °C
Physical DescriptionSolid
물리화학적 성질
- 녹는점
- -10 · -10--5 °C
- 끓는 점
- 530.5 · 530.5±50.0 °C(Predicted)
- 밀도
- 1.135 · 1.135±0.06 g/cm3(Predicted)
- 용해도
- 디클로로메탄(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 2.87 · 2.87±0.58(Predicted)
- 색상
- 노란색
- LogP
- 6.029 · 6.029 (est)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS ClassificationNot Classified
유해성 정보
Hazard Classes and CategoriesNot Classified
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
응용 분야
용도Isohumulone is a chemical compound that contributes to the bitter taste of beer. It belongs to a class of compound known as the Iso-alpha acids found in the hops.
공급사5 곳
BOC Sciences[email protected]
BOC Sciences+1-631-485-4226 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
TopScience Biochemical00852-68527855 · [email protected]
Wuhan Fortuna Chemical Co., Ltd+86-27-59207850 · [email protected]
추가 설명
정의ChEBI: A cyclic ketone that is the naturally occurring (4S,5R) enantiomer of the cis-isomer of isohumolone, produced during the brewing process due to thermal isomerism, which converts humulones to isohumulones v a an acyloin-type ring contraction.
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