엠-아니스알데히드
3-Methoxybenzaldehyde
기본 정보
- CAS
591-31-1- 표준 SMILES
COc1cccc(C=O)c1- InChIKey
WMPDAIZRQDCGFH-UHFFFAOYSA-N- 분자식
- C8H8O2
- 평균 분자량
- 136.15 g/mol
- 단동위원소 질량
- 136.05242949
개요
3-methoxybenzaldehyde is a member of the class of benzaldehydes in which the hydrogen at position 3 of benzaldehyde has been replaced by a methoxy group. It has a role as a Brassica napus metabolite. It is a member of benzaldehydes and a monomethoxybenzene.
이름 및 식별자
- 우선 이름
- 3-Methoxybenzaldehyde
- IUPAC
- 3-methoxybenzaldehyde
- 현지명
- 엠-아니스알데히드
- 영어명
- 3-Methoxybenzaldehyde
- 분자식
- C8H8O2
- 분자량
- 136.15
이름 및 동의어
3-Methoxybenzaldehyde591-31-13-AnisaldehydeBenzaldehyde, 3-methoxy-MetamethoxybenzaldehydeDTXSID50444478ZAO7S0IVHNSC-43794DTXCID3024447CHEBI:136805RefChem:94623209-712-8
이름 더 보기
엠-아니스알데히드m-아니스알데하이드3-메톡시벤즈알데히드3-methoxy-benzaldehydm-AnisaLANISALDEHYDE,3-META-ANISALDEHYD
M-ANISALDEHYDEm-Methoxybenzaldehyde3-Methoxy-benzaldehydeMFCD00003361META-ANISALDEHYDEm-anisaldeyde3-methoxybenzaldehde3-methoxybenzaldhyde
데이터베이스 식별자
- CAS
591-31-1- PubChem CID
- 11569
- DTXSID
DTXSID5044447- ChEMBL
CHEMBL22585- ChEBI
CHEBI:136805- UNII
- 8ZAO7S0IVH
- EC Number
- 209-712-8
- Nikkaji
- J6.757A
물성
구조 계산 물성
- XLogP
- 1.8
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 112
실험 및 물리화학적 성질
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP
1.710
1.71
Flavoring AgentsEU Flavoring substances
Boiling Point143.00 °C. @ 50.00 mm Hg
Physical DescriptionLiquid
물리화학적 성질
- 녹는점
- 187 °C · 187 °C
- 끓는 점
- 143 °C50 · 143 °C50 mm Hg(lit.)
- 밀도
- 1.117 g/mL · 1.117 g/mL at 20 °C(lit.)
- 증기압
- 1.3 hPa · 1.3 hPa (73 °C)
- 굴절률
- 20 · n20/D 1.553(lit.)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 에 용해됨클로로포름, 메탄올 (약간 용해됨)
- 물리적 상태
- 액체
- 색상
- 맑은 연한 노란색에서 노란색까지
- Specific Gravity
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 6% (5 of 84) of reports.
Warning
H315 (94%): 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 84 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Benzaldehyde, 3-methoxy-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzaldehyde, 3-methoxy-: 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 CategoriesSkin Irrit. 2 (94%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- BZ2605000
- 독성
- sce-hmn:lyms 1 mmol/L MUREAV 206,17,88
- HS 번호
- 29124900
- risk_code
- 36/37/38-36/38
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- 위험 등급
- IRRITANT
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
General Manufacturing InformationBenzaldehyde, 3-methoxy-: INACTIVE
응용 분야
용도3-Methoxybenzaldehyde is used to prepare 3-(3-methoxy-phenyl)-1-phenyl-propenone by reaction with benzldehyde. It is used as an eluent for mono-13C isotopomers of vanillin in normal phase silica gel chromatography. It acts as an inhibitor of 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK) metabolism.
일반 설명m-Anisaldehyde has significant antifungal activity against Candida sp., including the azole-resistant strains.
제조 방법
3-Methoxybenzaldehyde is obtained by the reaction of m-hydroxybenzaldehyde and dimethyl sulfate.
상·하류 제품 정보
상류 원료
하류 제품
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