4-Methoxybenzyl acetate (HCID 7695)

概要

4-Methoxybenzyl acetate is a carboxylic ester. It is functionally related to a benzyl alcohol.

名称と識別子

優先名称: 4-Methoxybenzyl acetate
IUPAC: (4-methoxyphenyl)methyl acetate
現地名: 酢酸 4-メトキシベンジル
英語名: Anisyl acetate
分子式: C10H12O3
分子量: 180.2

名称と別名

4-Methoxybenzyl acetateAnisyl acetate104-21-2(4-methoxyphenyl)methyl acetateBenzyl alcohol, p-methoxy-, acetateBenzenemethanol, 4-methoxy-, acetateFEMA No. 2098DTXSID10447702GEC7KBO31NSC-46102DTXCID9024770RefChem:112843

名称をさらに表示

酢酸 4-メトキシベンジルp-メトキシベンジル=アセタートアニシルアセタート4-メトキシベンジルアルコールアセタート酢酸アニシル4-メトキシベンゼンメタノールアセタート酢酸(4-メトキシフェニル)メチル酢酸p-メトキシベンジル酢酸4-メトキシベンジル1-メトキシ-4-(アセトキシメチル)ベンゼン4-メトキシベンジル=アセタート酢酸(p-メトキシベンジル)アニシルアセテ-ト1-メトキシ-4-アセトキシメチルベンゼンp-methoxybenzylPara Anisyl Acetatep-anisyl acetateFEMA 2098ANISYLACETAT

203-185-8215-562-4Cassie ketoneP-METHOXYBENZYL ACETATEp-Methoxybenzyl alcohol acetateAcetic Acid 4-Methoxybenzyl EsterBenzenemethanol, 4-methoxy-, 1-acetate4-Methoxybenzenemethanol, acetate

データベース識別子

CAS: 104-21-2、1331-83-5
PubChem CID: 7695
DTXSID: DTXSID1044770
ChEMBL: CHEMBL3184606
ChEBI: CHEBI:193729
UNII: 2GEC7KBO31
EC Number: 203-185-8、215-562-4
Nikkaji: J31.561C

物性

構造計算による物性

XLogP: 1.9
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: 4
重原子数: 13
形式電荷: 0
複雑度: 160

実験および物理化学的性質

SpringerMaterials PropertiesSurface tension

FragrancesFragrance Ingredient (p-Anisyl acetate) -> IFRA transparency List

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

Density1.104-1.111

Flavoring AgentsEU Flavoring substances

Solubility · 2 件

insoluble in water, glycerol, propylene glycol; soluble in organic solvents, oils

miscible at room temperature (in ethanol)

物理化学的性質

融点: 84 °C · 84 °C
沸点: 137 · 137-139 °C12 mm Hg(lit.)
比重(密度): 1.107 g/mL · 1.107 g/mL at 25 °C(lit.)
蒸気圧: 12 Pa · 12Pa at 20℃
屈折率: 20 · n20/D 1.513(lit.)
FEMA: 2098 · 2098 | P-ANISYL ACETATE
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: clear liquid
色: Colorless to Almost colorless
臭い (Odor): 100 %で。スイートパウダリー · 100.00%で。スイートパウダリーバルサムバニラフルーティプラムチェリートンカ
においのタイプ: パウダリー
由来生物: synthetic
水溶解度: 1.982 g/L · 1.982g/L(25℃)
JECFA Number: 873 · 873
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/C10H12O3/c1-8(11)13-7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3
InChIKey: HFNGYHHRRMSKEU-UHFFFAOYSA-N
SMILES: COc1ccc(COC(C)=O)cc1
LogP: 1.9 at · 1.9 at 35℃
CAS データベース: 104 · 104-21-2(CAS DataBase Reference)
NISTの化学物質情報: 4 · Benzenemethanol, 4-methoxy-, acetate(104-21-2)
EPAの化学物質情報: 4 · 4-Methoxybenzenemethanol, acetate (104-21-2)

化学的性質 · 1 件

化学的特性Anisyl Acetate has been found in several types of berries. It is a colorless liquid with a fruity, slightly balsamic blossom odor and is used occasionally in sweet, floral compositions but more frequently in flavor compositions for fruity notes.

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 75.1% (1304 of 1736) of all reports.

Warning

H315 (18.8%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 1736 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

危険有害性情報

Regulatory Information · 5 件

Chemical: Benzenemethanol, 4-methoxy-, acetate

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

Benzenemethanol, 4-methoxy-, 1-acetate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenemethanol, 4-methoxy-, 1-acetate 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: p-methoxybenzyl acetate (EC: 203-185-8)

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

Hazard Classes and Categories · 2 件

Skin Irrit. 2 (18.8%)

Skin Irrit. 2 (90.4%)

安全データ

wgk: 2
tsca: TSCA listed
hs_code: 29153900
risk_code: 20/21/22-36/37/38
化審法: (3)-1057, (3)-1069
消防法: 危-4-3-III
hazard_code: Xn
safety_code: 24/25-36-26
ストレージクラス: 10 - Combustible liquids

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

U.S. Production2023: 20,439 lb

Consumer UsesNot Known or Reasonably Ascertainable

Industry UsesFragrance

Household Products · 2 件

Information on 1 consumer products that contain Anisyl Acetate in the following categories is provided:

Information on 9 consumer products that contain p-Methoxybenzyl acetate in the following categories is provided:

Use Classification · 5 件

Fragrance Ingredients

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information · 2 件

All Other Basic Organic Chemical Manufacturing

Benzenemethanol, 4-methoxy-, 1-acetate: ACTIVE

応用分野 · 3 件

用途有機合成原料。香料材料。

天然物の起源Reported found in vanilla and currants.

使用Perfumery, flavoring.

調製方法

製造方法May be prepared by the reaction of anisic alcohol with acetic anhydride

Anisyl acetate can be produced from Anisyl alcohol by direct esterification with Acetic acid or Acetic anhydride.

上流・下流製品情報

上流原料

酢酸ナトリウム p-アニシルアルコールアニソール

サプライヤー50 社

北京华美互利生物化工010-56205725 · [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]

Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]

山东海舟生物工程有限公司130-0567-0367 13006570367 · [email protected]

酢酸 4-メトキシベンジル

基本情報

概要