에틸호모바닐레이트

Ethyl homovanillate

HCID 108965CAS 60563-13-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCOC(=O)Cc1ccc(O)c(OC)c1
InChIKey: AWPMWZHWVKXADV-UHFFFAOYSA-N
분자식: C11H14O4
평균 분자량: 210.23 g/mol
단동위원소 질량: 210.08920893

이름 및 식별자

우선 이름: Ethyl homovanillate
IUPAC: ethyl 2-(4-hydroxy-3-methoxyphenyl)acetate
현지명: 에틸호모바닐레이트
영어명: Ethyl homovanillate
분자식: C11H14O4
분자량: 210.23

이름 및 동의어

Ethyl homovanillate60563-13-5Ethyl 4-hydroxy-3-methoxyphenylacetate4-HYDROXY-3-METHOXYPHENYLACETIC ACID ETHYL ESTERK3SBN6E2A9DTXSID30209367EINECS 262-298-0ethyl-2-(4-hydroxy-3-methoxyphenyl)acetateFEMA NO. 4810RefChem:596209DTXCID50131858Ethyl-2-(4-hydroxy-3-methoxy-phenyl)acetate

이름 더 보기

에틸호모바닐레이트Ethyl homovallinateEthyl homovanillate,97%Homovanillic acid ethylEthyl homovanillate 97%ETHYL HOMOVANILLATE, 98+%HOMOVANILLIC ACID ETHYL ESTER4-HYDROXY-3-METHOXYPHENYLACETIETHYL 4-HYDROXY-3-METHOXY-PHENYLACETATE

262-298-0ethyl 2-(4-hydroxy-3-methoxyphenyl)acetateMFCD00009180Benzeneacetic acid, 4-hydroxy-3-methoxy-, ethyl ester3-methoxy-4-hydroxybenzeneacetic acid ethyl esterethyl 3-methoxy-4-hydroxy-phenylacetateethyl (4-hydroxy-3-methoxyphenyl)acetateethyl (4-hydroxy-3-

데이터베이스 식별자

CAS: 60563-13-5
PubChem CID: 108965
DTXSID: DTXSID30209367
ChEMBL: CHEMBL3747410
UNII: K3SBN6E2A9
EC Number: 262-298-0
Nikkaji: J236.364J

물성

구조 계산 물성

XLogP: 1
극성 표면적: 55.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 5
무거운 원자 수: 15
형식 전하: 0
복잡도: 205

실험 및 물리화학적 성질

Solubility · 2건

Insoluble

(in ethanol)

Physical DescriptionSolid

Collision Cross Section140.3 Å² [M-H]-

물리화학적 성질

녹는점: 44 · 44-47 °C(lit.)
끓는 점: 180 · 180-185 °C14 mm Hg(lit.)
밀도: 1.041 · 1.0410 (rough estimate)
굴절률: 1.4389 · 1.4389 (estimate)
FEMA: 4810 · 4810 | ETHYL-2-(4-HYDROXY-3-METHOXY-PHENYL)ACETATE
인화점: 230 °F · >230 °F
저장 조건: Inert atmosphere,Room Temperature
산도 계수 (pKa): 9.88 · 9.88±0.20(Predicted)
생물학적 소스: synthetic
JECFA Number: 2274 · 2274
InChI: InChI=1S/C11H14O4/c1-3-15-11(13)7-8-4-5-9(12)10(6-8)14-2/h4-6,12H,3,7H2,1-2H3
InChIKey: AWPMWZHWVKXADV-UHFFFAOYSA-N
SMILES: C1(CC(OCC)=O)=CC=C(O)C(OC)=C1
LogP: 1.665 · 1.665 (est)

화학적 성질

White to pale yellowish crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

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 64 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29189900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

Use Classification · 2건

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

응용 분야

일반 설명Ethyl homovanillate is a strong inhibitor of monoamine oxidase A (MAOA).

상·하류 제품 정보

상류 원료

공급사43 곳

北京诺德恒信化工技术有限公司010-84929330 13811281791 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]

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