Methyl anisate (HCID 8499)

概要

Methyl p-anisate is a benzoate ester obtained by the formal condensation of the carboxy group of 4-methoxybenzoic acid with methanol. It is a monomethoxybenzene and a benzoate ester. It is functionally related to a 4-methoxybenzoic acid.

名称と識別子

優先名称: Methyl anisate
IUPAC: methyl 4-methoxybenzoate
現地名: p-アニス酸メチル
英語名: Methyl anisate
分子式: C9H10O3
分子量: 166.17

名称と別名

METHYL 4-METHOXYBENZOATE121-98-2Methyl anisateMethyl p-anisateBenzoic acid, 4-methoxy-, methyl esterMethyl p-methoxybenzoate4-Methoxybenzoic acid methyl esterMethyl 4-Anisatep-Anisic acid, methyl esterp-Methoxybenzoic acid methyl esteranisateFEMA No. 2679

名称をさらに表示

p-アニス酸メチルメチルp-メトキシベンゾアートp-メトキシ安息香酸メチルメチルp-アニサート4-メトキシ安息香酸メチルアニス酸メチルメチル p-アニセ-トP‐アニス酸メチルメチル 4-メトキシベンゾアートFEMA 2679Methyl anisate, 10 mM in DMSOMethyl-p-anisatMethyl anisate,99%PARA-METHYLANISATE

Benzoic acid, p-methoxy-, methyl esterNSC 7324NSC-73244-methoxy methylbenzoateDTXSID7047645EINECS 204-513-2BRN 2208571CHEBI:86903

データベース識別子

CAS: 121-98-2
PubChem CID: 8499
DTXSID: DTXSID7047645
ChEMBL: CHEMBL1762668
ChEBI: CHEBI:86903
UNII: 2MFL7873W9
EC Number: 204-513-2
Nikkaji: J33.855I

物性

構造計算による物性

XLogP: 2.3
極性表面積: 35.5 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 12
形式電荷: 0
複雑度: 148

実験および物理化学的性質

Chemical ClassesOther Classes -> Esters, Other

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

FragrancesFragrance Ingredient (Methyl anisate) -> IFRA transparency List

LogP · 2 件

2.27

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

Flavoring AgentsEU Flavoring substances

物理化学的性質

融点: 47 · 47-51 °C (lit.)
沸点: 244 · 244-245 °C (lit.)
比重(密度): 1.1708 · 1.1708 (rough estimate)
屈折率: 1.5224 · 1.5224 (estimate)
FEMA: 2679 · 2679 | METHYL ANISATE
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム、メタノール（微量）
外見: 個体
色: 2 O · アルコールからのプレート。 EtOH または Et2O からのフレーク
臭い (Odor): 100 %で。ハーブアニススイート · 100.00%で。ハーブアニススイート
においのタイプ: アニス系
由来生物: synthetic
水溶解度: 643.1 mg/L · 643.1mg/L(20℃)
JECFA Number: 884 · 884
BRN: 2208571 · 2208571
Dielectric constant: 4.3 · 4.3(33℃)
主な用途: フレーバーそして香料
化粧品成分の機能: 香料
InChI: 1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3
InChIKey: DDIZAANNODHTRB-UHFFFAOYSA-N
SMILES: COC(=O)c1ccc(OC)cc1
LogP: 2.27 · 2.27
CAS データベース: 121 · 121-98-2(CAS DataBase Reference)
NISTの化学物質情報: 4 · Benzoic acid, 4-methoxy-, methyl ester(121-98-2)
EPAの化学物質情報: 4 · Benzoic acid, 4-methoxy-, methyl ester (121-98-2)

化学的性質

化学的特性Methyl anisate has a herbaceous, anise-like odor and a sweet taste similar to melon.

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 100% (170 of 170) of all reports.

Not Classified

Aggregated GHS information provided per 170 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 3 件

Chemical: Benzoic acid, 4-methoxy-, methyl ester

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

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

Hazards Summary · 1 件

A mild skin irritant; [RTECS] Fragrance ingredient with positive human patch test results (1 of 182 patients), but insufficient data to classify as established contact allergen in humans; [EC: SCCS] Safe when used as a flavoring agent in food; [JECFA] A mild skin irritant; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesNot Classified

安全データ

wgk: 2
tsca: TSCA listed
rtecs: BZ4925000
毒性: LD50 orl-rat: >5 g/kg FCTXAV 14,481,76
hs_code: 29189900
risk_code: 36/37/38
化審法: (3)-3054
hazard_code: Xi
safety_code: 22-24/25
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

UsesUsed as a flavoring agent; [FDA]

Use Classification · 5 件

Fragrance Ingredients

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-, methyl ester: ACTIVE

応用分野 · 4 件

説明Methyl anisate is the methyl ester of p-anisic acid.

天然物の起源Reported found in the mushroom variety Trametes graveolens, feyoa fruit and peel (Feijoa sellowiana), white wine, cocoa, tea, guava, starfruit, Bourbon vanilla, Tahiti vanilla, mountain papaya, sapodilla fruit and Illicium verum.

使用Methyl p-anisate has been used as a standard for the quantification of odorant compounds in French mimosa absolute oil by GC-Sniffing.

一般的な説明Methyl p-anisate is a volatile compound released from Mycobacterium tuberculosis and is detected in the breath of tuberculosis patients. It is a potential biomarker for mycobacteria.

調製方法

製造方法By esterification of anisic acid with methanol or from sodium anisate, dimethyl sulfate and small amounts of methanol.

純化方法Distil the ester and/or crystallise it from EtOH. [Beilstein 10 H 159, 10 III 297, 10 IV 360.]

上流・下流製品情報

上流原料

4-エトキシ安息香酸メチル炭素ジオン p-アニス酸

下流製品

3-シアノ-4-メトキシ安息香酸メチル 2,2,2-トリフルオロ-4'-メトキシアセトフェノン 3-ヨード-4-メトキシ安息香酸メチルヨウ化物 4-フェニルピリジン 4-メトキシ安息香酸カリウム

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]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

補足説明

定義ChEBI: A benzoate ester obtained by the formal condensation of the carboy group of 4-methoxybenzoic acid with methanol.

p-アニス酸メチル

基本情報

概要