2,6-Dimethoxyphenol (HCID 7041)

概要

2,6-dimethoxyphenol is a member of the class of phenols that is phenol substituted by methoxy groups at positions 2 and 6. It has a role as a plant metabolite. It is a member of phenols and a dimethoxybenzene.

名称と識別子

優先名称: 2,6-Dimethoxyphenol
IUPAC: 2,6-dimethoxyphenol
現地名: 2,6-ジメトキシフェノール
英語名: 2,6-Dimethoxyphenol
分子式: C8H10O3
分子量: 154.16

名称と別名

2,6-DIMETHOXYPHENOL91-10-1SyringolPyrogallol 1,3-dimethyl etherPhenol, 2,6-dimethoxy-1,3-Dimethoxy-2-hydroxybenzene2-Hydroxy-1,3-dimethoxybenzene1,3-Dimethyl pyrogallate1,3-Di-o-methylpyrogallolPyrogallol dimethyletherFEMA No. 3137DTXSID2052607

名称をさらに表示

2,6-ジメトキシフェノールアルドリッチピロガロール1,3-ジメチルエーテルシリンゴール2,6‐ジメトキシフェノールMCPDimethoxyphenol2,6-Dimethoxyphenol (syringol)2,6-DimethoxyphenylNatural 2,6-DimethoxyphenolAHUS2MIC10

4UQT464H8KCHEBI:955DTXCID0031180RefChem:83270202-041-1Aldrich2,6-Dwumetoksyfenol2,6-dimethoxy phenol

データベース識別子

CAS: 91-10-1
PubChem CID: 7041
DTXSID: DTXSID2052607
ChEMBL: CHEMBL109652
ChEBI: CHEBI:955
UNII: 4UQT464H8K
EC Number: 202-041-1
Nikkaji: J27.321J

物性

構造計算による物性

XLogP: 1.1
極性表面積: 38.7 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: 104

実験および物理化学的性質

Chemical ClassesOther Classes -> Other Aromatic Compounds

FragrancesFragrance Ingredient (2,6-Dimethoxyphenol) -> IFRA transparency List

LogP · 2 件

1.15

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

Flavoring AgentsEU Flavoring substances

Solubility · 3 件

17.2 mg/mL at 13 °C

slightly soluble in water; soluble in oils

moderately soluble (in ethanol)

物理化学的性質

融点: 50 · 50-57 °C(lit.)
沸点: 261 °C · 261 °C(lit.)
比重(密度): 1.169 · 1.1690 (rough estimate)
屈折率: 1.4745 · 1.4745 (estimate)
FEMA: 3137 · 3137 | 2,6-DIMETHOXYPHENOL
闪点: 230 °F · >230 °F
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: クロロホルム（微量）、酢酸エチル（微量）
外見: 結晶性粉末、結晶、または結晶性固体
酸解離定数(Pka): 9.97 · 9.97±0.10(Predicted)
色: オフホワイトまたはグレーからブラウン
臭い (Odor): 1 %。スモーキーなフェノール · ジプロピレングリコール中1.00%。スモーキーなフェノールバルサミコベーコンパウダリーウッディ
においのタイプ: 煙っぽい
由来生物: synthetic
水溶解度: 2 g/100mL · 2g/100mL(13℃)
JECFA Number: 721 · 721
BRN: 1526871 · 1526871
Henry's Law Constant: 3.7 · 3.7×101 mol/(m3Pa) at 25℃, Sagebiel et al. (1992)
InChI: 1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3
InChIKey: KLIDCXVFHGNTTM-UHFFFAOYSA-N
SMILES: COc1cccc(OC)c1O
LogP: 0.77 · 0.77
CAS データベース: 91 · 91-10-1(CAS DataBase Reference)
NISTの化学物質情報: 2 · Phenol, 2,6-dimethoxy-(91-10-1)
EPAの化学物質情報: 2 · Phenol, 2,6-dimethoxy- (91-10-1)

化学的性質

化学的特性2,6-Dimethoxyphenol is an off-white or grey to brown crystalline powder that has a woody, medicinal, rather dry odor.

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 1711) of reports.

Warning

H302 (> 99.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1711 reports by companies from 12 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 4 件

Chemical: Phenol, 2,6-dimethoxy-

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

Status: Active Update: 27-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24958

Phenol, 2,6-dimethoxy-: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 件

Causes somnolence and dyspnea in intravenous lethal-dose study of cats; Causes general anesthesia in oral lethal-dose study of rats; Causes weight loss in 36-day oral studies of rats; [RTECS] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; Harmful by ingestion and skin absorption; [Aldrich MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (> 99.9%)

毒性情報

Adverse EffectsNeurotoxin - Acute solvent syndrome

安全データ

wgk: 3
tsca: TSCA listed
rtecs: SL0900000
ridadr: UN 2811 6.1/PG 1
hs_code: 29095090
risk_code: 22-36/37/38
化審法: (3)-4256, (3)-4415
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-36-37/39
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
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 flavoring agent or adjuvant; [FDA]

Use Classification · 6 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, 2,6-dimethoxy-: ACTIVE

応用分野 · 4 件

用途有機合成原料。

天然物の起源Reported found in beechwood tar creosote, onion, garlic, leek, chive, nira (Allium tuberosum Rotti), nobira (Allium grayi Regal) and caucus (Allium victoralis L.)

使用2,6-Dimethoxyphenol has been used as a metabolite of lignin depolymerisation.It is also used as flavoring agent or adjuvant.It is reported to be the single most important flavor chemical in smoke flavors. It is used in smoke flavors, whisky, rum, tea, spice, savory, seafood, meat, liquorices, coffee, and nut flavors.

一般的な説明2,6-Dimethoxyphenol has been identified as one of the volatile flavor constituents in shoyu (soy sauce), wine and wood smoke.

調製方法

製造方法2,6-Dimethoxyphenol is prepared by reacting pyrogallol with methyl iodide in alkaline aqueous medium; by demethylation of pyrogallol trimethyl ether in aqueous alkali or in alcohol.

純化方法Purify the phenol by zone melting or sublimation in a vacuum. [Beilstein 6 IV 7329.]

上流・下流製品情報

上流原料

4'-ヒドロキシ-3',5'-ジメトキシプロピオフェノン 4-ビニル-2-メトキシフェノール 4-ヒドロキシ-3-メトキシフェニル酢酸 2-Propen-1-one, 1-(4-hydroxy-3-methoxyphenyl)-2-メトキシ-4-(2-オキソプロピル)フェノール 2-メトキシ-4-プロピルフェノール 3-(4-ヒドロキシ-3-メトキシフェニル)-1-プロパノール 1-Propanone, 1-(3,4-dimethoxyphenyl)-3-hydroxy-2-ヒドロキシアセトフェノン 2,6-ジメトキシフェニルボロン酸 3',4'-ジメトキシアセトフェノン 4-エチルアニソール

下流製品

4'-ヒドロキシ-3',5'-ジメトキシアセトフェノン 1,2-Ethanediyl, 1-phenyl- (9CI)4-エチルフェノール

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補足説明

定義ChEBI: 2,6-dimethoxyphenol is a member of the class of phenols that is phenol substituted by methoxy groups at positions 2 and 6. It has a role as a plant metabolite. It is a member of phenols and a dimethoxybenzene.

2,6-ジメトキシフェノール

基本情報

概要