3,5-ジメトキシ-4-ヒドロキシけい皮酸

Sinapic acid

HCID 10743CAS 530-59-6
部分構造検索類似構造を探す

基本情報

標準SMILES
COc1cc(C=CC(=O)O)cc(OC)c1O
InChIKey
PCMORTLOPMLEFB-UHFFFAOYSA-N
分子式
C11H12O5
平均分子量
224.21 g/mol
単同位体質量
224.06847348

概要

Sinapic acid is a matrix for matrix-assisted laser desorption technique for protein MW determination. It is also a constituent of propolis.

名称と識別子

優先名称
Sinapic acid
IUPAC
3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
現地名
3,5-ジメトキシ-4-ヒドロキシけい皮酸
英語名
4-Hydroxy-3,5-dimethoxycinnamic acid
分子式
C11H12O5
分子量
224.21

名称と別名

530-59-6UNII-P0I60993ECCHEBI:77131NSC-59261RefChem:50015208-487-32-Propenoic acid, 3-(4-hydroxy-3,5-dimethoxyphenyl)-, (E)-3,5-Dimethoxy-4-hydroxycinnamic acidSinapic acid4-Hydroxy-3,5-dimethoxycinnamic acidMFCD000044013-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
名称をさらに表示
3,5-ジメトキシ-4-ヒドロキシけい皮酸シナプ酸3-(3,5-ジメトキシ-4-ヒドロキシフェニル)アクリル酸3,5-ジメトキシ-4-ヒドロキシベンゼンアクリル酸シナピニン酸3-(4-ヒドロキシ-3,5-ジメトキシフェニル)アクリル酸シナップ酸3-(4-ヒドロキシ-3,5-ジメトキシフェニル)プロペン酸シナピン酸3-(3,5-ジメトキシ-4-ヒドロキシフェニル)プロペン酸4-ヒドロキシ-3,5-ジメトキシ桂皮酸4-ヒドロキシ-3,5-ジメトキシけい皮酸3,5‐ジメトキシ‐4‐ヒドロキシけい皮酸3,5-ジメトキシ-4-ヒドロキシけい皮酸 (SINAPINIC ACID)シナピン酸3,5-ジメトキシ-4-ヒドロキシ桂皮酸3,5-ジメトキシ-4-ヒドロキシ桂皮酸, 98%3-(4-ヒドロキシ-3,5-ジメトキシフェニル)プロパ-2-エン酸SINAPINIC ACID(E)-3-(4-hydroxy-3,5-diMethoxyphenyl)acrylic acidtrans-3,5-Dimethoxy-4-hydroxycinnamic acidNSC 59261Dimethoxy MSSynapoic acidSynapitic AcidSIMPLEXOLIN(RG)
(EZ)-sinapic acidSCHEMBL37313orb1303795DTXSID40862129WLZ4748PCMORTLOPMLEFB-UHFFFAOYSA-NHMS3372O09HAA36237

データベース識別子

CAS
530-59-6、7362-37-0
PubChem CID
10743
DTXSID
DTXSID40862129
EC Number
208-487-3

物性

構造計算による物性

XLogP
1.5
極性表面積
76 Ų
水素結合供与体数
2
水素結合受容体数
5
回転可能結合数
4
重原子数
16

実験および物理化学的性質

Chemical ClassesOther Classes -> Organic Acids
Flavoring AgentsEU Flavoring substances
Physical DescriptionLight yellow powder; [Sigma-Aldrich MSDS]

物理化学的性質

融点
202 °C · ~202 °C
沸点
285.61 °C · 285.61°C (rough estimate)
比重(密度)
1.1478 · 1.1478 (rough estimate)
屈折率
1.472 · 1.4720 (estimate)
貯蔵温度
Keep in dark place,Sealed in dry,Room Temperature
溶解性
2 O: · H2O: 溶けにくい

化学的性質

化学的特性yellow-brown crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (99.5%): 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 200 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

2-Propenoic acid, 3-(4-hydroxy-3,5-dimethoxyphenyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS] See trans-Ferulic acid.
Hazard Classes and CategoriesSkin Irrit. 2 (99.5%)

安全データ

wgk
3
hs_code
29189900
risk_code
36/37/38
hazard_code
Xi
hazard_note
Irritant
safety_code
26-36-37/39

化学と産業

用途と製造

Uses · 2 件

A matrix for matrix-assisted laser desorption technique for protein MW determination; a constituent of propolis. [ChemIDplus]

Synthetic Polymer MALDI Matrix Compounds

応用分野 · 4 件

用途タンパク質試料のマトリックス。

用途有機合成用原料。

使用4-Hydroxy-3,5-dimethoxycinnamic acid is a commonly used matrix in MALDI mass spectrometry. It is a useful matrix for a wide variety of peptides and proteins. It serves well as a matrix for MALDI due to its ability to absorb laser radiation and to also donate protons (H+) to the analyte of interest.

一般的な説明Sinapic acid is an hydroxycinnamic acid derivative that occurs naturally in Brassicaceae species.

調製方法

純化方法Crystallise it from water. [Beilstein 10 H 508, 10 IV 2104.]

上流・下流製品情報

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

補足説明

定義ChEBI: A monohydroxycinnamic acid that is cinnamic acid in which the phenyl hydrogens at positions 3, 4, and 5 are replaced by methoxy, hydroxy, and methoxy groups, respectively.

関連反応

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