4-Methoxybenzoic Acid (HCID 7478)

概要

4-methoxybenzoic acid is a methoxybenzoic acid substituted with a methoxy group at position C-4. It has a role as a plant metabolite. It is functionally related to a benzoic acid. It is a conjugate acid of a 4-methoxybenzoate.

名称と識別子

優先名称: 4-Methoxybenzoic Acid
IUPAC: 4-methoxybenzoic acid
現地名: p-アニス酸
英語名: 4-Methoxybenzoic acid
分子式: C8H8O3
分子量: 152.15

名称と別名

4-METHOXYBENZOIC ACIDp-Anisic acid100-09-4p-Methoxybenzoic acidDraconic acidBenzoic acid, 4-methoxy-4-Anisic acidANISIC ACID, PARApara-anisic acid4SB6Y7DMM3NSC-32742DTXSID4059205

名称をさらに表示

p-アニス酸アニス酸4-メトキシ安息香酸p-メトキシ安息香酸ドラコン酸pアニス酸アニス酸(p-〃)メトキシ安息香酸P‐アニス酸4-アニス酸4-メトキシ安息香酸, 98+%融点スタンダード182~184°Cp-Anisic acid (4-Methoxybenzoic acid)FEMA 3945Anisic4-Methoxybenzoic

FEMA NO. 3945CHEBI:40813RefChem:44617DTXCID0032445202-818-5ANISIC ACID1335-08-6MFCD00002542

データベース識別子

CAS: 100-09-4、1335-08-6
PubChem CID: 7478
DTXSID: DTXSID4059205
ChEMBL: CHEMBL21932
ChEBI: CHEBI:40813
UNII: 4SB6Y7DMM3
EC Number: 202-818-5、215-618-8
Nikkaji: J3.229H

物性

構造計算による物性

XLogP: 2
極性表面積: 46.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 136

実験および物理化学的性質

Chemical ClassesOther Classes -> Benzoic Acid Derivatives

DrugsPharmaceuticals -> Listed in ZINC15

CosmeticsMasking

SpringerMaterials PropertiesBoiling point

LogP1.96

Food Additives · 2 件

FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

物理化学的性質

融点: 182 · 182-185 °C(lit.)
沸点: 275 °C · 275 °C
比重(密度): 1.385 · 1.385
蒸気圧: 0.001 Pa · 0.001Pa at 25℃
屈折率: 1.571 · 1.571-1.576
FEMA: 3945 · 3945 | 4-METHOXYBENZOIC ACID
闪点: 185 °C · 185 °C
貯蔵温度: 30 °C · Store below +30°C.
溶解性: 2 O：ソリュブル2500部 · H2O：ソリュブル2500部
外見: 粉
酸解離定数(Pka): 4.5 · 4.50(at 25℃)
色: 白～ややグレーベージュ
PH: 3 · 3-4 (0.3g/l, H2O, 20℃)
臭い (Odor): 10 %。かすかな腐敗臭。 · ジプロピレングリコール中10.00%。かすかな腐敗臭。
においのタイプ: 動物
由来生物: synthetic
水溶解度: 20 ℃の水に0.3g/Lで溶けます。アルコール、酢酸エチル、エーテルに可溶。 · 20℃の水に0.3g/Lで溶けます。アルコール、酢酸エチル、エーテルに可溶。
Merck: 14 · 14,666
JECFA Number: 883 · 883
BRN: 508910 · 508910
Henry's Law Constant: 1.8 · 1.8×103 mol/(m3Pa) at 25℃, Abraham and Jr. (2019)
安定性: 安定。強力な酸化剤とは相容れない。
主な用途: 食品および飲料医薬品
化粧品成分の機能: 香料
InChI: 1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey: ZEYHEAKUIGZSGI-UHFFFAOYSA-N
SMILES: COc1ccc(cc1)C(O)=O
LogP: 1.96 · 1.96
CAS データベース: 100 · 100-09-4(CAS DataBase Reference)
NISTの化学物質情報: 4 · Benzoic acid, 4-methoxy-(100-09-4)
EPAの化学物質情報: 4 · Benzoic acid, 4-methoxy- (100-09-4)

化学的性質 · 1 件

化学的特性It appears as a colorless needle crystal at room temperature. It is soluble in ethanol, ether, and chloroform, and only slightly soluble in hot water. It remains insoluble in cold water. It is used as an intermediate for aniracetam, as well as a preservative and fragrance.

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 57% (172 of 302) of all reports.

Warning

H302 (38.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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 302 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 5 件

Chemical: Benzoic acid, 4-methoxy-

Chemical: Benzoic acid, methoxy-

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

Status: Active Update: 28-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/24279

Benzoic acid, 4-methoxy-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety Information · 2 件

Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

IMAP assessments - Benzoic acid, 4-methoxy-: Environment tier I assessment

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

Hazard Classes and CategoriesAcute Tox. 4 (38.4%)

安全データ

wgk: 1
tsca: TSCA listed
rtecs: BZ4395000
毒性: LD50 orally in Rabbit: > 5000 mg/kg
hs_code: 29189090
risk_code: 36/37/38-22
化審法: (3)-1659
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-36-24/25
自然発火温度: 185 °C
ストレージクラス: 13 - Non Combustible Solids

化学と産業

用途と製造

UsesUsed as flavoring agent or adjuvant; [FDA]

Household ProductsInformation on 14 consumer products that contain p-Anisic acid in the following categories is provided:

Use Classification · 6 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationBenzoic acid, 4-methoxy-: ACTIVE

応用分野 · 5 件

解説p-アニス酸，アニスサン．ういきょう油のなかに存在するが，p-メトキシトルエンの接触酸化やp-ヒドロキシ安息香酸のメチル化で合成できる．結晶．融点184 ℃，沸点275～280 ℃．熱水に可溶．香料の調合に保留剤として用いられる．

用途1) 保留剤として香料の調合 2) セッケンのアルカリ中和剤として用いる。

説明P-Anisic acid, also known as 4-Methoxybenzoic acid or draconic acid, is an organic acid that has a sweet flavor. It is one of the isomers of anisic acid, including m-anisic acid and o-anisic acid. The term "anisic acid" often refers to this form specifically. P-anisic acid is produced through the oxidation of p-cresyl-methyl ether.

使用4-Methoxybenzoic acid (p-Anisic acid) is used in oxidation and reduction of cytochrome c in solution through different self-assembled monolayers on gold electrodes using cyclic voltammetry. p-Anisic acid has antiseptic properties. It is also used as an intermediate in the preparation of more complex organic compounds.

一般的な説明4-Methoxybenzoic acid is the sole source of carbon and energy for growth in the cultures of Nocardia sp. DSM 1069. It is effective in clearing congestion in the lungs and the respiratory tracts in conditions like asthma or bronchitis.

調製方法 · 2 件

製造方法To obtain 4-Methoxybenzoic acid, the mole ratio of cobalt and manganese is modified and p-methoxy toluene is reacted with oxygen or an oxygen-containing gas in the presence of acetic acid. The following is the experimental procedure:1. Using n-hexyl bromide, tri (n-hexyl) amine, para-methoxy toluene with cobalt chloride hexahydrate in about 9h;2. By a catalytic oxidation process using p-methoxy toluene and propionic acid over a catalyst comprising of CoBr2.6H2O and MnBr2.4H2O with a reaction time of 20h;3. Through changing the mole ratio of cobalt and manganese, using p-methoxy toluene with oxygen or oxygen containing gas in the presence of acetic acid to obtain the product.

純化方法Crystallise p-anisic acid from EtOH, water, EtOH/water or toluene. The S-benzylisothiuronium salt has m 189o (from EtOH). [Beilstein 10 II 91, 10 III 280, 10 IV 346.]

サプライヤー50 社

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補足説明

定義本品は、次の化学式で表される芳香族カルボン酸である。

定義ChEBI: 4-methoxybenzoic acid is a methoxybenzoic acid substituted with a methoxy group at position C-4. It has a role as a plant metabolite. It is functionally related to a benzoic acid. It is a conjugate acid of a 4-methoxybenzoate.

p-アニス酸

基本情報

概要