Methyl Ferulate

HCID 5357283CAS 22329-76-6

기본 정보

표준 SMILES: COC(=O)/C=C/c1ccc(O)c(OC)c1
InChIKey: AUJXJFHANFIVKH-GQCTYLIASA-N
분자식: C11H12O4
평균 분자량: 208.21 g/mol
단동위원소 질량: 208.07355886

개요

Trans-methylferulate is a cinnamate ester that is the methyl ester of ferulic acid. It has been isolated from Pisonia aculeata. It has a role as a plant metabolite. It is a member of guaiacols, a methyl ester and a cinnamate ester. It is functionally related to a trans-ferulic acid.

이름 및 식별자

우선 이름: Methyl Ferulate
IUPAC: methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
영어명: (E)-3-(4-hydroxy-3-methoxy-phenyl)acrylic acid methyl este
분자식: C11H12O4
분자량: 208.21

이름 및 동의어

Methyl ferulateFerulic acid methyl ester2309-07-12-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, methyl estertrans-Ferulic acid methyl estermethyl trans-ferulateMethyl ferulate, (E)-Y98BUA66RXmethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoatemethyl (E)-4-hydroxy-3-methoxycinnamateNSC-74548Methyl 4'-hydroxy-3'-methoxycinnamate

이름 더 보기

FERULIC ACID ETHYL ESTER2-Propenoic aBUTTPARK 121\04-55Methyl(E)-ferulateRARECHEM AL BI 0735Acrylic acid methyl este(E)-Ferulic acid methyl esterETHYL 4-HYDROXY-3-METHOXYCINMATE

Methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)acrylatemethyl (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoateDTXSID801347441RefChem:42725DTXCID301776166methyl 3-(4-hydroxy-3-methoxyphenyl)acrylate22329-76-6methyl 4-hydroxy-3-methoxycinnamate

데이터베이스 식별자

CAS: 22329-76-6、2309-07-1
PubChem CID: 5357283
DTXSID: DTXSID701377891
ChEMBL: CHEMBL32969
ChEBI: CHEBI:67379
UNII: Y98BUA66RX
EC Number: 606-986-4、681-842-1
Nikkaji: J101.772A、J62.860C

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 55.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 15
형식 전하: 0
복잡도: 237

실험 및 물리화학적 성질

LogP1.2

물리화학적 성질

녹는점: 63 · 63-65 °C(lit.)
끓는 점: 164 · 164-166 °C0.5 mm Hg(lit.)
밀도: 1.204 · 1.204±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 8.88 · 8.88±0.18(Predicted)

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 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.