트랜스-4-아세톡시-3-메톡시신남산

2-Propenoic acid, 3-[4-(acetyloxy)-3-methoxyphenyl]-

HCID 5354677

기본 정보

CAS: 2596-47-6
표준 SMILES: COc1cc(/C=C/C(=O)O)ccc1OC(C)=O
InChIKey: IHKNVZISLLDMOR-GQCTYLIASA-N
분자식: C12H12O5
평균 분자량: 236.22 g/mol
단동위원소 질량: 236.06847348

개요

O-acetylferulic acid is a phenyl acetate obtained by the formal condensation of the phenolic group of ferulic acid with acetic acid. It is a member of phenyl acetates, a member of cinnamic acids and a monomethoxybenzene. It is functionally related to a trans-ferulic acid.

이름 및 식별자

우선 이름: 2-Propenoic acid, 3-[4-(acetyloxy)-3-methoxyphenyl]-
IUPAC: (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoic acid
현지명: 트랜스-4-아세톡시-3-메톡시신남산
영어명: trans-4-Acetoxy-3-methoxycinnamic acid
분자식: C12H12O5
분자량: 236.22

이름 및 동의어

4-Acetoxy-3-methoxycinnamic acid2-Propenoic acid, 3-[4-(acetyloxy)-3-methoxyphenyl]-Cinnamic acid, 4-acetoxy-3-methoxy-Cinnamic acid, 4-hydroxy-3-methoxy-, acetateNSC 169572-Propenoic acid, 3-(4-(acetyloxy)-3-methoxyphenyl)-AI3-23455DTXSID6062545RefChem:482046DTXCID3037418636-753-22596-47-6

이름 더 보기

트랜스-4-아세톡시-3-메톡시신남산Ferulic Acid Impurity 23Ferulic Acid Impurity 213-Methoxy-4-acetoxy-trans-cinnamic acid2-Propenoic acid, 3-[4-(acetyloxy)-3-methoxyphenyl]-, (2E)-

3-(4-acetoxy-3-methoxyphenyl)acrylic acidAcetylferulic acid3-Methoxy-4-acetoxycinnamic acid34749-55-8MFCD00014378O-acetylferulic acid(E)-3-(4-acetoxy-3-methoxyphenyl)acrylic acidtrans-4-Acetoxy-3-methoxycinnamic acid

데이터베이스 식별자

CAS: 2596-47-6、34749-55-8
PubChem CID: 5354677
DTXSID: DTXSID301205242
ChEMBL: CHEMBL33539
ChEBI: CHEBI:86582
EC Number: 636-753-2
Nikkaji: J1.190.993K、J308.133H

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 72.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 5
무거운 원자 수: 17
형식 전하: 0
복잡도: 310

물리화학적 성질

용해도: 디클로로메탄; 메탄올 에 용해됨
물리적 상태: 고체
색상: 회백색

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (90.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P264, P264+P265, P270, P271, P280, P284, P301+P317, P304+P340, P305+P351+P338, P330, P337+P317, P342+P316, P403, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.