CAS 881-68-5 Vanillin acetate (HCID 61229)

基本情報

CAS: 881-68-5
標準SMILES: COc1cc(C=O)ccc1OC(C)=O
InChIKey: PZSJOBKRSVRODF-UHFFFAOYSA-N
分子式: C10H10O4
平均分子量: 194.18 g/mol
単同位体質量: 194.0579088

概要

Vanillin acetate is a phenyl acetate obtained by the formal condensation of phenolic group of vanillin with acetic acid. It is a member of phenyl acetates, a member of benzaldehydes and a monomethoxybenzene. It is functionally related to a vanillin.

名称と識別子

優先名称: Vanillin acetate
IUPAC: (4-formyl-2-methoxyphenyl) acetate
現地名: 2-メトキシ-4-ホルミルフェノールアセタート
英語名: Vanillin acetate
分子式: C10H10O4
分子量: 194.18

名称と別名

Vanillin acetate4-Formyl-2-methoxyphenyl acetateAcetylvanillinAcetovanillinBENZALDEHYDE, 4-(ACETYLOXY)-3-METHOXY-vanillyl acetateFEMA No. 3108UNII-873YNA60FY873YNA60FYBenzaldehyde, 4-acetoxy-3-methoxyNSC-8499EINECS 212-920-1

名称をさらに表示

4-アセチルオキシ-3-メトキシベンズアルデヒド酢酸4-ホルミル-2-メトキシフェニルO-アセチルバニリンアセチルバニリン酢酸2-メトキシ-4-ホルミルフェニル4-O-アセチルバニリンバニリルアセタート4-アセトキシ-3-メトキシベンズアルデヒド3-メトキシ-4-アセトキシベンズアルデヒド4-(アセチルオキシ)-3-メトキシベンズアルデヒドアセトバニリンバニリンアセタート2-メトキシ-4-ホルミルフェノールアセタート4-アセトキシ-3-メトキシベンズアルデヒドバニリンアセテート酢酸バニリン4-アセトキシ-m-アニスアルデヒドFEMA 31083-METHOXY-4-ACETOXYBENZALDEHYDE4-ACETOXY-3-METHOXYBENZALDEHYDEAKOS 239-07Vanillin aceAKOS B004358Vanillin acetat

物性

構造計算による物性

XLogP: 0.8
極性表面積: 52.6 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 14
形式電荷: 0
複雑度: 214

実験および物理化学的性質

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

Flavoring AgentsEU Flavoring substances

Solubility · 3 件

slightly

slightly soluble in water; soluble in organic solvents, oils

soluble (in ethanol)

Endocrine DisruptorsPotential endocrine disrupting compound

Boiling Point · 2 件

287.00 to 288.00 °C. @ 760.00 mm Hg

148 °C (10 mm Hg)

Melting Point77 - 79 °C

物理化学的性質

融点: 77 · 77-79 °C (lit.)
沸点: 288.5 · 288.5±25.0 °C(Predicted)
比重(密度): 1.193 · 1.193±0.06 g/cm3(Predicted)
FEMA

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 60.4% (90 of 149) of all reports.

Warning

H315 (39.6%): 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 149 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: Benzaldehyde, 4-(acetyloxy)-3-methoxy-

Commission Regulation (EC) No 1565/2000 (Repealed by Com.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

Benzaldehyde, 4-(acetyloxy)-3-methoxy-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (39.6%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29124990
risk_code: 36/37/38
化審法: (3)-1204
hazard_code: Xi
safety_code: 26-37-24/25
hazard_class: IRRITANT
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

Use Classification · 4 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationBenzaldehyde, 4-(acetyloxy)-3-methoxy-: ACTIVE

応用分野 · 4 件

用途有機合成原料。

天然物の起源Reported found in shoyu (fermented soya hydrolysate).

使用Vanillin Acetate is a synthetic flavoring agent that is moderately stable, white to yellow crystals of vanilla odor. it should be stored in glass or polyethylene-lined containers. it is used in flavors for vanilla note, with application in beverages, ice cream, candy, and baked goods at 11–28 ppm.

一般的な説明Chemoselective reduction of vanillin acetate using sodium borohydride has been reported.

調製方法

製造方法By acetylation of vanillin or by oxidation of isoeugenyl acetate with chromic acid in the presence of sulfanilic acid; also by electrolytic reduction of vanillin, followed by acetylation of vanillyl alcohol.