4-ヒドロキシベンズアルデヒド

4-Hydroxybenzaldehyde

基本情報

CAS: 123-08-0
標準SMILES: O=Cc1ccc(O)cc1
InChIKey: RGHHSNMVTDWUBI-UHFFFAOYSA-N
分子式: C7H6O2
平均分子量: 122.12 g/mol
単同位体質量: 122.03677943

概要

4-hydroxybenzaldehyde is a hydroxybenzaldehyde that is benzaldehyde substituted with a hydroxy group at position C-4. It has a role as an EC 1.14.17.1 (dopamine beta-monooxygenase) inhibitor, a mouse metabolite and a plant metabolite.

名称と識別子

優先名称: 4-Hydroxybenzaldehyde
IUPAC: 4-hydroxybenzaldehyde
現地名: 4-ヒドロキシベンズアルデヒド
英語名: 4-Hydroxybenzaldehyde
分子式: C7H6O2
分子量: 122.12

名称と別名

4-hydroxybenzaldehydep-Hydroxybenzaldehyde123-08-04-Formylphenolp-FormylphenolBenzaldehyde, 4-hydroxy-p-OxybenzaldehydeParahydroxybenzaldehydePara-HydroxybenzaldehydeFEMA NO. 3984NSC-2127O1738X3Y38

名称をさらに表示

4-ヒドロキシベンズアルデヒドp-ヒドロキシベンズアルデヒド4-ヒドロキシベンゼンカルボアルデヒド4-ホルミルフェノールp-ホルミルフェノール4-ヒトロキシベンズアルデヒドpヒドロキシベンズアルデヒドP‐ヒドロキシベンズアルデヒド4-ヒドロキシベンズアルデヒド(PHB)4‐ヒドロキシベンズアルデヒドPHBPARA HYDROXY BENZALDEHYDEFEMA 39844-Hydroxybenzaldehyde ,99%Hydroxy benzaldehyd

DTXSID8059552CHEBI:17597RefChem:99272DTXCID7033787204-599-14-Hydroxy benzaldehydeBenzaldehyde, p-hydroxy-4-HYDROXY-BENZALDEHYDE

データベース識別子

CAS: 123-08-0
PubChem CID: 126
DTXSID: DTXSID8059552
ChEMBL: CHEMBL14193
ChEBI: CHEBI:17597
UNII: O1738X3Y38
EC Number: 204-599-1
Nikkaji: J1.156.979J、J43.312H

物性

構造計算による物性

XLogP: 1.4
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 93.1

実験および物理化学的性質

Chemical ClassesOther Classes -> Benzaldehydes

DrugsPharmaceuticals -> Listed in ZINC15

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Fragrances · 2 件

Fragrance Ingredient (4-Hydroxybenzaldehyde) -> IFRA transparency List

Fragrance

LogP · 2 件

1.35

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

安全と法規制

安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 2 件

Not Classified

Aggregated GHS information provided per 1647 reports by companies from 13 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 5 件

Chemical: Benzaldehyde, 4-hydroxy-

Commission Regulation (EC) No 1565/2000 (Repealed by Com.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

Benzaldehyde, 4-hydroxy- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzaldehyde, 4-hydroxy- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

REACH registered substance: 4-hydroxybenzaldehyde (EC: 204-599-1)

4-Hydroxybenzaldehyde: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

Hazards SummarySafe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Aldrich MSDS]

Hazard Classes and CategoriesNot Classified

安全データ

wgk: 2
tsca: TSCA listed
rtecs: CU6475000
毒性: LD50 orally in Rabbit: 2250 mg/kg
hs_code: 29124900
risk_code: 36/37/38-R36/37/38
化審法: (3)-1183, (3)-2660

化学と産業

用途と製造

UsesPresent in many plants in small amounts; [Merck Index] Used as flavoring agent or adjuvant; [FDA] Used to make pharmaceuticals; [Hawley]

U.S. Production2023: 87,300 lb

Industry UsesIntermediate

Use Classification · 6 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information · 2 件

All Other Basic Organic Chemical Manufacturing

Benzaldehyde, 4-hydroxy-: ACTIVE

応用分野 · 4 件

用途有機合成原料、香料材料。

天然物の起源It is found as a volatile in several food products, including cherries, grapes, papayas, tomatoes, cheese, beer, rum, brandy, wine, tea and peanuts. Occurs in the form of esters in several plants, notably in wintergreen leaves and the bark of sweet birch.

使用4-Hydroxybenzaldehyde maintains bactericidal activity when tested against certain bacteria strains. It also displays antioxidant potential when analyzed through assay. It is widely used starting material for polymers and pharmaceuticals.

一般的な説明4-hydroxybenzaldehyde occurs naturally in vanilla beans and is one of the keys contributors to the vanilla flavor.

調製方法

製造方法p-Hydroxybenzaldehyde is prepared by heating sodium phenolate with carbon dioxide under pressure.

化合物ノート

読み込み中…

部分構造検索類似構造を探す

基本情報

CAS: 123-08-0
標準SMILES: O=Cc1ccc(O)cc1
InChIKey: RGHHSNMVTDWUBI-UHFFFAOYSA-N
分子式: C7H6O2
平均分子量: 122.12 g/mol
単同位体質量: 122.03677943

概要