1,2-ジメトキシベンゼン
Veratrole
基本情報
- CAS
91-16-7- 標準SMILES
COc1ccccc1OC- InChIKey
ABDKAPXRBAPSQN-UHFFFAOYSA-N- 分子式
- C8H10O2
- 平均分子量
- 138.16 g/mol
- 単同位体質量
- 138.06807956
概要
Veratrole is a dimethoxybenzene with the methoxy groups at ortho-positions. It has a role as a plant metabolite.
名称と識別子
- 優先名称
- Veratrole
- IUPAC
- 1,2-dimethoxybenzene
- 現地名
- 1,2-ジメトキシベンゼン
- 英語名
- 1,2-Dimethoxybenzene
- 分子式
- C8H10O2
- 分子量
- 138.16
名称と別名
1,2-DimethoxybenzeneVeratrole91-16-7VeratrolO-DIMETHOXYBENZENEPyrocatechol dimethyl etherCatechol dimethyl ether2-MethoxyanisoleBenzene, 1,2-dimethoxy-2-DimethoxybenzolO,O-Dimethyl catecholSynthol
名称をさらに表示
1,2-ジメトキシベンゼン3,4-ジメトキシベンゼンo-ジメトキシベンゼンベラトロールピロカテコールジメチルエーテルカテコールジメチルエーテルベラトロル1,2-ジメトキシベンゼン(ベラトロール)1,2‐ジメトキシベンゼンODMBVeretroleFEMA 37991,2-DimethoxybenzolGUAIACOL METHYL ETHER
BrenzkatechindimethyletherFEMA No. 3799Dimethylether pyrokatechinuDTXSID704706561WJZ2Q41INSC-16934DTXCID5027065CHEBI:59114
データベース識別子
- CAS
91-16-7- PubChem CID
- 7043
- DTXSID
DTXSID7047065- ChEMBL
CHEMBL1668603- ChEBI
CHEBI:59114- UNII
- 61WJZ2Q41I
- EC Number
- 202-045-3
- Nikkaji
- J4.334F
物性
構造計算による物性
- XLogP
- 1.6
- 極性表面積
- 18.5 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 2
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 81.3
実験および物理化学的性質
Chemical ClassesOther Classes -> Ethers, Other
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
FragrancesFragrance Ingredient (1,2-Dimethoxybenzene) -> IFRA transparency List
LogP
1.60
1.79
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
1.082-1.086
1.081 @25 °C
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water
soluble (in ethanol)
Boiling Point
206.00 °C. @ 760.00 mm Hg
206-207 °C
206 °C @760 [mm Hg]
Melting Point22.5 °C
Vapor Pressure0.47 [mmHg]
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H302 (100%): 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 1781 reports by companies from 5 notifications to the ECHA C&L Inventory.
Warning
H302: Harmful if swallowed [Warning Acute toxicity, oral]
危険有害性情報
Regulatory Information
Chemical: Benzene, 1,2-dimethoxy-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzene, 1,2-dimethoxy- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzene, 1,2-dimethoxy- 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: Veratrole (EC: 202-045-3)
Veratrole: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] An irritant; Harmful by ingestion; [Alfa Aesar MSDS] See Anisole.
Hazard Classes and Categories
Acute Tox. 4 (100%)
Acute toxicity (Oral) - Category 4
安全と保護具
Protective Action Criteria (PAC)
2.7 [mg/m3]
29 [mg/m3]
180 [mg/m3]
安全データ
- wgk
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
UsesUsed as a flavoring agent; [FDA]
U.S. Production2023: 50,000 - <250,000 lb
Industry UsesIntermediate
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Benzene, 1,2-dimethoxy-: ACTIVE
応用分野
用途医薬、メッキ薬等の合成原料。
用途医薬品またはメッキ薬などの原料
天然物の起源Reported present in asparagus (raw and cooked), bonito (dried), broccoli (cooked), cauliflower (cooked), cognac, endive, grape, Gruyere de Comte cheese, guava, leek (raw and heated), olive, peas, rhubarb, rice bran and vanilla extract.
使用1,2-Dimethoxybenzene was used to investigate the electroantennogram response of vine weevil, Otiorhynchus sulcatus to plant volatiles.
一般的な説明1,2-Dimethoxybenzene reacts with Li{N(SO2CF3)2} to yield molecular crystal [Li{N(SO2CF3)2}{C6H4(OCH3)2}2] having solid-state lithium ion conductivity. It is a potential pollinator attractant of the nocturnal moth Hadena bicruris.
調製方法
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