기본 정보
- CAS
4206-58-0- 표준 SMILES
COc1cc(/C=C/C=O)cc(OC)c1O- InChIKey
CDICDSOGTRCHMG-ONEGZZNKSA-N- 분자식
- C11H12O4
- 평균 분자량
- 208.21 g/mol
- 단동위원소 질량
- 208.07355886
개요
(E)-sinapaldehyde is a member of the class of cinnamaldehydes that is cinnamaldehyde substituted by a hydroxy group at position 4 and methoxy groups at positions 3 and 5. It has a role as an antifungal agent and a plant metabolite. It is a member of cinnamaldehydes, a member of phenols and a dimethoxybenzene. It is functionally related to an (E)-cinnamaldehyde.
이름 및 식별자
- 우선 이름
- Sinapaldehyde
- IUPAC
- (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal
- 영어명
- SINAPINALDEHYDE
- 분자식
- C11H12O4
- 분자량
- 208.21
이름 및 동의어
Sinapaldehyde4206-58-0trans-Sinapaldehyde2-Propenal, 3-(4-hydroxy-3,5-dimethoxyphenyl)-, (2E)-(E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenal(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal4VB87UV6WG2-Propenal, 3-(4-hydroxy-3,5-dimethoxyphenyl)-, (E)-DTXSID10863340RefChem:886347DTXCID60909287Sinapinaldehyde
이름 더 보기
C05610SINAPALEHYDE(E)-sinapinaldehyde
Sinapyl aldehydeSinapoyl aldehyde(E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)acrylaldehydetrans-3,5-Dimethoxy-4-hydroxycinnamaldehydeSinapic aldehyde3,5-Dimethoxy-4-hydroxycinnamaldehyde(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enalTrans-3,5-Dimethoxy-4-Hydroxy Cinnamaldehyde
데이터베이스 식별자
- CAS
4206-58-0- PubChem CID
- 5280802
- DTXSID
DTXSID10863340- ChEMBL
CHEMBL225067- ChEBI
CHEBI:27949- UNII
물성
구조 계산 물성
- XLogP
- 1.4
- 극성 표면적
- 55.8 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 213
실험 및 물리화학적 성질
Flavoring AgentsEU Flavoring substances
물리화학적 성질
- 녹는점
- 104 · 104-106 °C(lit.)
- 끓는 점
- 372.3 · 372.3±37.0 °C(Predicted)
- 밀도
- 1.195 · 1.195±0.06 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 아세톤(약간), 클로로포름(약간), 메탄올(약간)에 용해됨
- 산도 계수 (pKa)
- 9.67 · 9.67±0.36(Predicted)
- 물리적 상태
- 고체
- 색상
- 밝은 노란색에서 노란색까지
- Henry's Law Constant
- 3.1 · 3.1×106 mol/(m3Pa) at 25℃, McFall et al. (2020)
- 안정성
- 공기 민감성, 빛 민감성
- InChI
- 1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+
- InChIKey
- CDICDSOGTRCHMG-ONEGZZNKSA-N
- SMILES
- [H]C(=O)\C([H])=C(/[H])c1cc(OC)c(O)c(OC)c1
- LogP
- 1.686 · 1.686 (est)
- EPA
- 2 · 2-Propenal, 3-(4-hydroxy-3,5-dimethoxyphenyl)-, (2E)- (4206-58-0)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Propenal, 3-(4-hydroxy-3,5-dimethoxyphenyl)-, (2E)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- HS 번호
- 2912490090
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
MeSH Pharmacological ClassificationCompounds or agents that combine with cyclooxygenase (PROSTAGLANDIN-ENDOPEROXIDE SYNTHASES) and thereby prevent its substrate-enzyme combination with arachidonic acid and the formation of eicosanoids, prostaglandins, and thromboxanes.
응용 분야
용도trans-3,5-Dimethoxy-4-hydroxycinnamaldehyde (Sinapinaldehyde) is suitable for use in the determination of phenolic compounds by HPLC with multiple wavelength detector in grape marc distillates aged in Quercus petraea, Quercus robur and Quercus alba wooden barrels. It is suitable for use in the GC/MS positive ion chemical ionization (PICI) characterization of volatile phenols and benzene aldehydes in various woods.
공급사88 곳
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
南京译源生物科技有限公司18915107665 18061915908 · [email protected]
成都健腾生物技术有限公司028-85159085 18080455027 · [email protected]
上海优宁维生物科技股份有限公司
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