1,3-ジメトキシベンゼン
1,3-Dimethoxybenzene
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基本情報
- CAS
151-10-0- 標準SMILES
COc1cccc(OC)c1- InChIKey
DPZNOMCNRMUKPS-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
1,3-Dimethoxybenzene is a member of methoxybenzenes.
名称と識別子
- 優先名称
- 1,3-Dimethoxybenzene
- IUPAC
- 1,3-dimethoxybenzene
- 現地名
- 1,3-ジメトキシベンゼン
- 英語名
- 1,3-Dimethoxybenzene
- 分子式
- C8H10O2
- 分子量
- 138.16
名称と別名
1,3-Dimethoxybenzene151-10-0Resorcinol dimethyl etherBenzene, 1,3-dimethoxy-M-DIMETHOXYBENZENE3-MethoxyanisoleBenzene, m-dimethoxy-Dimethyl resorcinolDimethylether resorcinoluFEMA No. 2385DTXSID20470602694Z07HQY
名称をさらに表示
1,3-ジメトキシベンゼンM-ジメトキシベンゼンレソルシノールジメチルエーテル1,3‐ジメトキシベンゼンレゾルシンジメチルエーテル1,3-ジメトキシベンゼン, 98%FEMA 2385phenylene ether1,3-methoxybenzenelM-xylylene etherDimethylresorinol
meta-dimethoxybenzeneNSC-8699DTXCID0027060RefChem:72695205-783-4DimethylresorcinolMethoxyanisole, m-m-Methoxyanisole
データベース識別子
- CAS
151-10-0- PubChem CID
- 9025
- DTXSID
DTXSID2047060- ChEMBL
CHEMBL2252486- ChEBI
CHEBI:89853- UNII
- 2694Z07HQY
- EC Number
- 205-783-4
- Nikkaji
- J5.861K
物性
構造計算による物性補完中
- XLogP
- 2.2
- 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
- 83.3
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 (m-Dimethoxybenzene) -> IFRA transparency List
LogP2.21
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
1.053-1.057
1.0521 @25 °C
Flavoring AgentsEU Flavoring substances
Solubility
Slightly soluble in water
soluble (in ethanol)
Boiling Point
85.00 to 87.00 °C. @ 7.00 mm Hg
215-217.5 °C
217.5 °C @760 [mm Hg]
Melting Point-52 °C
Vapor Pressure0.52 [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
This chemical does not meet GHS hazard criteria for 97.5% (268 of 275) of all reports.
Not Classified
Aggregated GHS information provided per 275 reports by companies from 4 notifications to the ECHA C&L Inventory.
Warning
H227: Combustible liquid [Warning Flammable liquids]
P210, P280, P370+P378, P403, and P501 (click each P-code to see the statement)
危険有害性情報
Regulatory Information
Chemical: Benzene, 1,3-dimethoxy-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 27-11-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/19544
Benzene, 1,3-dimethoxy-: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Causes somnolence, tremor, and ataxia in intraperitoneal lethal-dose studies of mice (LD50 = 900 mg/kg); [RTECS] Safe when used as a flavoring agent in food; [JECFA] A mild skin and eye irritant; Harmful by skin absorption; [Alfa Aesar MSDS] See Anisole and Hydroquinone dimethyl ether.
Hazard Classes and Categories
Not Classified
Flammable liquids - Category 4
安全と保護具
Protective Action Criteria (PAC)
3.0 [mg/m3]
32 [mg/m3]
190 [mg/m3]
安全データ
- wgk
- 2
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
UsesUsed as a flavoring agent; [FDA]
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzene, 1,3-dimethoxy-: ACTIVE
応用分野
用途有機合成原料。
用途医薬中間体
説明1,3-Dimethoxybenzene, also known as dimethyl resorcinol or 3-methoxyanisole, belongs to the class of organic compounds known as dimethoxybenzenes. These organic aromatic compounds contain a monocyclic benzene moiety carrying two methoxy groups. 1,3-Dimethoxybenzene has been used in the synthesis of novel oxathiane spiroketal donors. It forms pi- and O-ylidic complexes with dichlorocarbene (CCl(2)).
天然物の起源Reported found in Gruyere de Comte, blue cheeses, filberts and cognac
使用1,3-Dimethoxybenzene is used for the preparation of oxathiane spiroketal donors. It is also used for the formation of pi- and O-ylidic complexes with dichlorocarbene. Further, it acts as a flavoring agent.
一般的な説明1,3-Dimethoxybenzene can be used as a flavoring agent in the food industry. It is reported to be found in the volatiles of port wine and Roquefort cheese.
調製方法
関連反応
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