8-메틸노난산(4-하이드록시-3-메톡시페닐)메틸에스테르

Dihydrocapsiate

HCID 9873754CAS 205687-03-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1cc(COC(=O)CCCCCCC(C)C)ccc1O
InChIKey: RBCYRZPENADQGZ-UHFFFAOYSA-N
분자식: C18H28O4
평균 분자량: 308.4 g/mol
단동위원소 질량: 308.19875938

개요

Dihydrocapsiate is a member of phenols and a member of methoxybenzenes.

이름 및 식별자

우선 이름: Dihydrocapsiate
IUPAC: (4-hydroxy-3-methoxyphenyl)methyl 8-methylnonanoate
현지명: 8-메틸노난산(4-하이드록시-3-메톡시페닐)메틸에스테르
영어명: 8-Methylnonanoic acid (4-hydroxy-3-methoxyphenyl)methyl ester
분자식: C18H28O4
분자량: 308.41

이름 및 동의어

dihydrocapsiate205687-03-2(4-HYDROXY-3-METHOXYPHENYL)METHYL 8-METHYLNONANOATENonanoic acid, 8-methyl-, (4-hydroxy-3-methoxyphenyl)methyl esterW2F7769AEUDTXSID80174576RefChem:133747DTXCID2097067859-192-74-Hydroxy-3-methoxybenzyl 8-methylnonanoateMFCD29917840UNII-W2F7769AEU

이름 더 보기

8-메틸노난산(4-하이드록시-3-메톡시페닐)메틸에스테르Dihydrocapsiate【5088】8-Methylnonanoic acid (4-hydroxy-3-methoxyphenyl)methyl este8-Methylnonanoic acid (4-hydroxy-3-methoxyphenyl)methyl esterNonanoic acid,8-methyl-, (4-hydroxy-3-methoxyphenyl)methyl ester

CCRIS 9424Vanillyl 8-methylnonanoateDihydrocapsiate (Standard)(4-hydroxy-3-methoxy-phenyl)methyl 8-methylnonanoateorb1689288SCHEMBL1585862CHEBI:174951RBCYRZPENADQGZ-UHFFFAOYSA-N

데이터베이스 식별자

CAS: 205687-03-2
PubChem CID: 9873754
DTXSID: DTXSID80174576
ChEBI: CHEBI:174951
UNII: W2F7769AEU
EC Number: 859-192-7
Nikkaji: J969.321A

물성

구조 계산 물성

XLogP: 5
극성 표면적: 55.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 11
무거운 원자 수: 22
형식 전하: 0
복잡도: 303

물리화학적 성질

끓는 점: 413.6 · 413.6±30.0 °C(Predicted)
밀도: 1.038 · 1.038
저장 조건: -20 °C, · Store at -20°C, protect from light
산도 계수 (pKa): 9.51 · 9.51±0.20(Predicted)
물리적 상태: Liquid
색상: Colorless to light yellow
주요 응용: 청소용품화장품향료 및 향음식 및 음료개인 위생 관리
InChI: 1S/C18H28O4/c1-14(2)8-6-4-5-7-9-18(20)22-13-15-10-11-16(19)17(12-15)21-3/h10-12,14,19H,4-9,13H2,1-3H3
InChIKey: RBCYRZPENADQGZ-UHFFFAOYSA-N
SMILES: OC1=C(OC)C=C(COC(CCCCCCC(C)C)=O)C=C1
LogP: 5.094 · 5.094 (est)

안전 및 규제

GHS 분류

GHS Classification · 4건

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

H413 (50%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

P273, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory InformationRegulation (EC) No 258/1997

Hazard Classes and CategoriesAquatic Chronic 4 (50%)

안전 데이터

wgk: WGK 3
Hazard Classifications: Aquatic Chronic 4
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

약리 정보

Cellular LocationsMembrane

응용 분야

용도Dihydrocapsiate, is a complex that is found in chili peppers which has been used in different biological studies to determine the inhibitory effects. This includes the studies performed on cytochrome P 450 3A4 in human liver microsomes.