3-(4-ヒドロキシ-3-メトキシ)けい皮酸メチル

Methyl Ferulate

HCID 5357283

基本情報

CAS: 22329-76-6
標準SMILES: COC(=O)/C=C/c1ccc(O)c(OC)c1
InChIKey: AUJXJFHANFIVKH-GQCTYLIASA-N
分子式: C11H12O4
平均分子量: 208.21 g/mol
単同位体質量: 208.07355886

概要

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.

名称と識別子

優先名称: Methyl Ferulate
IUPAC: methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
現地名: 3-(4-ヒドロキシ-3-メトキシ)けい皮酸メチル
英語名: (E)-3-(4-hydroxy-3-methoxy-phenyl)acrylic acid methyl este
分子式: C11H12O4
分子量: 208.21

名称と別名

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

名称をさらに表示

3-(4-ヒドロキシ-3-メトキシ)けい皮酸メチル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

データベース識別子

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

物性

構造計算による物性

XLogP: 1.8
極性表面積: 55.8 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 15
形式電荷: 0
複雑度: 237

実験および物理化学的性質

LogP1.2

物理化学的性質

融点: 63 · 63-65 °C(lit.)
沸点: 164 · 164-166 °C0.5 mm Hg(lit.)
比重(密度): 1.204 · 1.204±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 8.88 · 8.88±0.18(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

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.