1,3-ジメトキシベンゼン

1,3-Dimethoxybenzene

HCID 9025CAS 151-10-0
部分構造検索類似構造を探す

基本情報

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

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

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 · 2 件

1.053-1.057

1.0521 @25 °C

物理化学的性質

融点
-52 °C · -52°C
沸点
85 · 85-87 °C7 mm Hg(lit.)
比重(密度)
1.055 g/mL · 1.055 g/mL at 25 °C(lit.)
屈折率
20 · n20/D 1.524(lit.)
FEMA
2385 · 2385 | M-DIMETHOXYBENZENE
闪点
190 °F · 190 °F

化学的性質

化学的特性m-Dimethoxybenzene has a very powerful sweet-earthy, intensely, nut-like aroma.

安全と法規制

GHS分類

GHS Classification · 6 件

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 · 4 件

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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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 · 1 件

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 · 2 件

Not Classified

Flammable liquids - Category 4

安全と保護具

Protective Action Criteria (PAC) · 3 件

3.0 [mg/m3]

32 [mg/m3]

190 [mg/m3]

安全データ

wgk
2
tsca
TSCA listed
rtecs
CZ6474000
ridadr
NA 1993 / PGIII
毒性
mouse,LD50,intraperitoneal,900mg/kg (900mg/kg),BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)BEHAVIORAL: ATAXIABEHAVIORAL: TREMOR,Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 46, Pg. 185, 1957.
hs_code
29093090

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

UsesUsed as a flavoring agent; [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

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 · 6 件

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

1,3-Dimethoxybenzene can be produced 1) by Methylation of Resorcinol in weak aqueous alkali with Dimethylsulfate. 2) from Methanol and Resorcinol with Potassium hydrosuIfate or Sodium naphthalene sulfonate as dehydrating agent.

純化方法Extract it with aqueous NaOH, and water, then dry it. Fractionally distil it from BaO or Na. [Beilstein 6 IV 5663.]

上流・下流製品情報

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