O-Coumaric Acid (HCID 637540)

概要

2-coumaric acid is a monohydroxycinnamic acid in which the hydroxy substituent is located at C-2 of the phenyl ring. It has a role as a plant metabolite. It is a conjugate acid of a 2-coumarate.

名称と識別子

優先名称: O-Coumaric Acid
IUPAC: (E)-3-(2-hydroxyphenyl)prop-2-enoic acid
現地名: trans-o-クマル酸
英語名: 2-HYDROXYCINNAMIC ACID
分子式: C9H8O3
分子量: 164.16

名称と別名

2-Hydroxycinnamic acido-Coumaric acid583-17-53-(2-hydroxyphenyl)acrylic acid(E)-3-(2-hydroxyphenyl)prop-2-enoic acid(E)-2-hydroxycinnamic acid2-Propenoic acid, 3-(2-hydroxyphenyl)-2S0H1PX3LMRefChem:25837209-500-5614-60-8trans-2-Hydroxycinnamic acid

名称をさらに表示

trans-o-クマル酸(E)-3-(2-ヒドロキシフェニル)アクリル酸2-ヒドロキシ-trans-けい皮酸(E)-2-ヒドロキシけい皮酸2-ヒドロキシけい皮酸(E)-3-(2-ヒドロキシフェニル)プロペン酸o-ヒドロキシけい皮酸o-ヒドロキシ-trans-けい皮酸trans-o-クマリン酸2-クマリン酸(2E)-3-(2-ヒドロキシフェニル)プロペン酸(E)-2-ヒドロキシベンゼンアクリル酸2‐ヒドロキシけい皮酸TRANS-2-ヒドロキシ桂皮酸TRANS-O-ヒドロキシけい皮酸trans-2-ヒドロキシけい皮酸TRANS‐O‐ヒドロキシけい皮酸(2E)-3-(2-ヒドロキシフェニル)アクリル酸TRANS-2-ヒドロキシけい皮酸, 98+%(2E)-3-(2-ヒドロキシフェニル)プロパ-2-エン酸2-hydroxycinnamic acid, predominantly transO-HYDROXYCINNAMIC ACIDO-CUMARIC ACIDCOUMARIC ACID,2-2-HydroxyzimtsureORTHO-COUMARICACIDCoumaric Acid2-(P)

trans-o-Coumaric acid2-Coumaric acidtrans-o-Hydroxycinnamic acid2-Coumarate2-Hydroxycinnamate(E)-o-Hydroxycinnamic acid(2E)-3-(2-hydroxyphenyl)prop-2-enoic acidtrans-2-Hydroxycinnamate

データベース識別子

CAS: 583-17-5、614-60-8
PubChem CID: 637540
DTXSID: DTXSID10883240
ChEMBL: CHEMBL52564
ChEBI: CHEBI:18176
UNII: 23AU5FZB9C
EC Number: 209-500-5、210-386-4
Nikkaji: J55.415D、J7.442J

物性

構造計算による物性

XLogP: 1.5
極性表面積: 57.5 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 186

実験および物理化学的性質

Chemical ClassesOther Classes -> Organic Acids

DrugsPharmaceuticals -> Listed in ZINC15

SpringerMaterials PropertiesCrystal structure

LogP0.62

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Physical Description · 2 件

Off-white or beige powder; [Acros Organics MSDS]

Solid

物理化学的性質

融点: 217 °C · 217 °C (dec.)(lit.)
沸点: 231.61 °C · 231.61°C (rough estimate)
比重(密度): 1.1403 · 1.1403 (rough estimate)
屈折率: 1.45 · 1.4500 (estimate)
FEMA: 4700 · 4700 | O-TRANS-COUMARIC ACID
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: DMSO（微量）、酢酸エチル（微量）
外見: 個体
酸解離定数(Pka): 1 · pK1:4.614 (25°C)
色: オフホワイト
水溶解度: slightly soluble in water
BRN: 1100900 · 1100900
InChI: 1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+
InChIKey: PMOWTIHVNWZYFI-AATRIKPKSA-N
SMILES: OC(=O)\C=C\c1ccccc1O
LogP: 2.43 · 2.43
CAS データベース: 614 · 614-60-8(CAS DataBase Reference)
EPAの化学物質情報: (E)-o-Hydroxycinnamic acid (614-60-8)

化学的性質

化学的特性off-white to beige powder

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 56.8% (104 of 183) of all reports.

Danger

H301 (26.2%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 183 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information2-Hydroxycinnamic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryAn irritant; [Acros Organics MSDS] See Cinnamic acid.

Hazard Classes and CategoriesAcute Tox. 3 (26.2%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: GD9090000
ridadr: UN 2811 6.1/PG 3
hs_code: 2918.29.7500
risk_code: 22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-24/25-36
hazard_class: 6.1
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing Information2-Propenoic acid, 3-(2-hydroxyphenyl)-, (2E)-: ACTIVE

応用分野 · 1 件

一般的な説明This substance is a primary reference substance with assigned absolute purity (considering chromatographic purity, water, residual solvents, inorganic impurities). The exact value can be found on the certificate. Produced by PhytoLab GmbH & Co. KG