4-Ethylguaiacol (HCID 62465)

概要

4-Ethyl-2-methoxyphenol is a member of phenols and a member of methoxybenzenes.

名称と識別子

優先名称: 4-Ethylguaiacol
IUPAC: 4-ethyl-2-methoxyphenol
現地名: 2-メトキシ-4-エチルフェノール
英語名: 4-Ethyl-2-methoxyphenol
分子式: C9H12O2
分子量: 152.19

名称と別名

4-Ethyl-2-methoxyphenol2785-89-94-Ethylguaiacol2-Methoxy-4-ethylphenolp-EthylguaiacolPHENOL, 4-ETHYL-2-METHOXY-Guaiacol, 4-ethyl-4-Hydroxy-3-methoxyethylbenzeneDTXSID0047038FEMA No. 2436C9NFD83BJ5NSC-82313

名称をさらに表示

2-メトキシ-4-エチルフェノール4-エチルグアイヤコール4-エチル-2-メトキシフェノール4-エチルグアイアコールグアイアシルエタン4-エチルグアヤコール4-エチル-2-メトキシフェノール, 98%ETHYL GUAIACOLHOMOVANILLINFEMA 24364-Ethylquaiacol4-Ethyl-2-methoxyphenol (4-ethylguaiacol)Guaiacylethane

DTXCID8027038RefChem:522862220-500-4Guaiacyl ethaneHomocresol4-ethyl-2-methoxy-phenol4-Ethyl guiacol4-ethyl guaiacol

データベース識別子

CAS: 2785-89-9、29760-89-2
PubChem CID: 62465
DTXSID: DTXSID0047038
ChEMBL: CHEMBL3186900
ChEBI: CHEBI:179252
UNII: C9NFD83BJ5
EC Number: 220-500-4
Nikkaji: J141.497F

物性

構造計算による物性

XLogP: 1.7
極性表面積: 29.5 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: 2
重原子数: 11
形式電荷: 0
複雑度: 114

実験および物理化学的性質

FragrancesFragrance Ingredient (4-Ethylguaiacol) -> IFRA transparency List

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

Density1.056-1.066

Flavoring AgentsEU Flavoring substances

Solubility · 2 件

slightly soluble in water; miscible in oils

miscible (in ethanol)

Boiling Point · 2 件

235.00 to 236.00 °C. @ 760.00 mm Hg

229-235 °C

物理化学的性質

融点: 15 °C · 15 °C(lit.)
沸点: 234 · 234-236 °C(lit.)
比重(密度): 1.063 g/mL · 1.063 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.528(lit.)
FEMA: 2436 · 2436 | 4-ETHYLGUAIACOL
闪点: 226 °F · 226 °F
貯蔵温度: 2 · 2-8°C
溶解性: クロロホルム（微量）、メタノール（微量）
酸解離定数(Pka): 10.31 · 10.31±0.18(Predicted)
外見: 液体
比重: 1.06 · 1.06
色: 無色透明～薄黄色
臭い (Odor): 10 %。スパイシーなスモーキーベーコン · ジプロピレングリコール中10.00%。スパイシーなスモーキーベーコンフェノールクローブ
由来生物: synthetic
においのタイプ: 辛い
JECFA Number: 716 · 716
BRN: 2045329 · 2045329
Henry's Law Constant: 5.5 · 5.5×100 mol/(m3Pa) at 25℃, McFall et al. (2020)
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/C9H12O2/c1-3-7-4-5-8(10)9(6-7)11-2/h4-6,10H,3H2,1-2H3
InChIKey: CHWNEIVBYREQRF-UHFFFAOYSA-N
SMILES: CCc1ccc(O)c(OC)c1
LogP: 2.18 · 2.18
CAS データベース: 2785 · 2785-89-9(CAS DataBase Reference)
NISTの化学物質情報: 4 · Phenol, 4-ethyl-2-methoxy-(2785-89-9)
EPAの化学物質情報: 4 · Phenol, 4-ethyl-2-methoxy- (2785-89-9)

化学的性質

化学的特性clear colorless to light yellow liquid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1595) of reports.

Warning

H302 (93.1%): 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 1595 reports by companies from 21 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: Phenol, 4-ethyl-2-methoxy-

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

Phenol, 4-ethyl-2-methoxy-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Phenol, 4-ethyl-2-methoxy-: Environment tier I assessment

Hazard Classes and CategoriesAcute Tox. 4 (93.1%)

安全データ

wgk: 2
tsca: TSCA listed
ridadr: 2810
hs_code: 29071990
risk_code: 36/37/38-22
化審法: (3)-635
消防法: 危-4-3-III
hazard_code: Xi,Xn
safety_code: 26-36-37/39
hazard_class: 6.1(b)
packing_group: III
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
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

Use Classification · 4 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationPhenol, 4-ethyl-2-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 several distillates of plant origin; it was identified in camphor oil, and it had been reported previously in Tolu and Peru balsam as well as in various wood distillates. Also reported found in cinnamon, coffee, grape, brandy, malt, rum, soy sauce, whiskey, grapefruit juice, smoked fish, lean fish, beer, cognac, cider, grape wines and apple brandy.

使用4-Ethyl-2-methoxyphenol is used as smoke flavoring in the food industry and displays antioxidant activity due to its phenolic composition. It is also present in red grapes and in red wines.

一般的な説明4-Ethylguaiacol is a volatile compound, belonging to the class of phenols. It is identified as one of the key aroma components in commercial soy sauce, red wine, and apple cider. The unpleasant smoky, spicy, and clove-like aroma in wine is due to the presence of high concentrations of 4-Ethylguaiacol.

上流・下流製品情報

上流原料

クレオソート油 2-ブロモ-4-エチルフェノール 4-ベンジルオキシ-3-メトキシスチレン 4-ビニル-2-メトキシフェノール亜鉛 (粉末)

下流製品

3-(4-ヒドロキシフェニル)-1-プロパノール 3,4-ジメトキシフェノールノナデカン 4-エチルレソルシノール 2,6-ジメトキシフェノール 2-((4-Ethyl-2-methoxyphenoxy)methyl)oxirane

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]

T&W GROUP021-61551611 13296011611 · [email protected]

Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]

2-メトキシ-4-エチルフェノール

基本情報

概要