2-Methylanisole (HCID 33637)

名称と識別子

優先名称: 2-Methylanisole
IUPAC: 1-methoxy-2-methylbenzene
現地名: 2-メトキシトルエン
英語名: 2-Methylanisole
分子式: C8H10O
分子量: 122.16

名称と別名

2-Methylanisole1-Methoxy-2-methylbenzene578-58-5o-Methylanisole2-Methoxytolueneo-Methoxytolueneo-Cresol methyl etherBENZENE, 1-METHOXY-2-METHYL-o-Cresyl methyl etherMethyl o-tolyl etherAnisole, o-methyl-2-Methylmethoxybenzene

名称をさらに表示

2-メトキシトルエンメチルo-トリルエーテル1-メトキシ-2-メチルベンゼン2-メチル-1-メトキシベンゼンo-メトキシトルエンメチル(2-メチルフェニル)エーテル2-メチルフェニル(メチル)エーテル2-メチルアニソールo-トリル(メチル)エーテル1-メチル-2-メトキシベンゼンo-クレゾールメチルエーテルo-メチルアニソール2-メチルアニソル2‐メチルアニソール2-メチルアニソール, 99%FEMA 26802-Methylanisolo-Methylanisol

Methyl o-cresyl etherFEMA No. 268009G73SL17KNSC-6253DTXSID9060368CHEBI:141702RefChem:88252DTXCID3042261

データベース識別子

CAS: 578-58-5
PubChem CID: 33637
DTXSID: DTXSID9060368
ChEBI: CHEBI:141702
UNII: 09G73SL17K
EC Number: 209-426-3
Nikkaji: J7.427F

物性

構造計算による物性

XLogP: 2.7
極性表面積: 9.2 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 80

実験および物理化学的性質

LogP2.74

Density0.983-0.986 (15.5 °C)

Solubility · 2 件

Insoluble in water, soluble in oils

soluble (in ethanol)

Boiling Point · 2 件

170.00 to 172.00 °C. @ 760.00 mm Hg

172 °C

Melting Point-34.1 °C

Vapor Pressure1.5 [mmHg]

物理化学的性質

融点: -34.1 °C · -34.1°C
沸点: 170 · 170-172 °C (lit.)
比重(密度): 0.985 g/mL · 0.985 g/mL at 25 °C (lit.)
蒸気圧: 2 hPa · 2hPa at 25℃
屈折率: 20 · n20/D 1.516(lit.)
FEMA: 2680 · 2680 | O-METHYLANISOLE
闪点: 125 °F · 125 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: Chloroform, Ethyl Acetate (Slightly)
外見: 液体
比重: 0.985 · 0.985
色: 無色透明～薄黄色
臭い (Odor): 1 %。甘いナッツのようなフローラルな素朴なクルミ · ジプロピレングリコール中1.00%。甘いナッツのようなフローラルな素朴なクルミ
においのタイプ: ナフチル
臭気閾値(Odor Threshold): 0.0029 ppm · 0.0029ppm
由来生物: synthetic
水溶解度: 混和しない
JECFA Number: 1242 · 1242
BRN: 1857415 · 1857415
Dielectric constant: 3.57 · 3.5699999999999998
InChI: 1S/C8H10O/c1-7-5-3-4-6-8(7)9-2/h3-6H,1-2H3
InChIKey: DTFKRVXLBCAIOZ-UHFFFAOYSA-N
SMILES: COc1ccccc1C
LogP: 3 at · 3 at 25℃
CAS データベース: 578 · 578-58-5(CAS DataBase Reference)
NISTの化学物質情報: 1 · Benzene, 1-methoxy-2-methyl-(578-58-5)
EPAの化学物質情報: 1 · Benzene, 1-methoxy-2-methyl- (578-58-5)

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 0.8% (11 of 1453) of reports.

Warning

H226 (10.7%): Flammable liquid and vapor [Warning Flammable liquids]；H302 (88.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1453 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 11 of 1453 reports by companies.；There are 4 notifications provided by 1442 of 1453 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory Information · 4 件

Chemical: Benzene, 1-methoxy-2-methyl-

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

Status: Cease Manufacture Update: 25-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/20341

Benzene, 1-methoxy-2-methyl-: 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] May cause irritation; [Alfa Aesar MSDS] See Anisole.

Peroxide Forming Chemical · 4 件

o-Methyl anisole

D*: Other compounds that may form peroxides

No amount of peroxides were found in new commerically available containers

Removal of Peroxides from Ethers with Cerous Hydroxide

Hazard Classes and CategoriesFlam. Liq. 3 (10.7%)；Acute Tox. 4 (88.6%)

毒性情報

Adverse EffectsNeurotoxin - Acute solvent syndrome

法規制情報

Regulatory Information · 4 件

Chemical: Benzene, 1-methoxy-2-methyl-

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

Status: Cease Manufacture Update: 25-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/20341

Benzene, 1-methoxy-2-methyl-: Does not have an individual approval but may be used under an appropriate group standard

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 1993 3/PG 3
hs_code: 29093090
risk_code: 10
化審法: (3)-573
消防法: 危-4-2-III
hazard_code: F
hazard_note: Flammable
safety_code: 16
hazard_class: 3
packing_group: III
Hazard Classifications: Flam. Liq. 3
ストレージクラス: 3 - Flammable liquids

化学と産業

薬理情報

Cellular LocationsMembrane

用途と製造

UsesUsed as flavoring agent or adjuvant; [FDA]

Use Classification · 5 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationBenzene, 1-methoxy-2-methyl-: ACTIVE

応用分野 · 4 件

用途有機合成原料。

天然物の起源Reported found in starfruit, mastic gum oil and rooibus tea (Aspalathus linearis).

使用The catalytic system of disubstituted aromatics was optimized for the 2-methylanisole reduction by a proper choice of the amine/Rh ratio which should be high enough to stabilize very small colloidal rhodium particles and low enough to avoid deactivation. The total synthesis of (±)-heliannuol D and its epimer has been completed in 9 steps and 12% overall yield from 2-methylanisole. The thermal activation of 2-methylanisole (60°C) by the Ir (III) complex TpMe2Ir (C6H5) 2 (N2)(1; TpMe2= hydrotris (3, 5-dimethylpyrazolyl) borate) yielded a mixture of hydride complexes. The total synthesis of the phenolic sesquiterpene mutisianthol has been accomplished in 12 steps from the readily available 2-methylanisole. The catalytic system was optimized for the 2-methylanisole reduction by a proper choice of the amine/Rh ratio which should be high enough to stabilize very small colloidal rhodium particles and low enough to avoid deactivation.

一般的な説明2-Methylanisole is found in mastic oils, virgin olive oils and frankincense. It is a monomethoxybenzene and acts as an intermediate for the preparation of compounds with methylhydroquinone core.

調製方法 · 1 件

製造方法2-Methylanisole is synthesized by methylation of o-cresol using dimethylsulfate in caustic soda at 40°C.synthesis of 2-methylanisole: Make sodium hydroxide into a 20% solution, stir and mix with o-cresol, cool to below 10°C, and slowly add dimethyl sulfate dropwise. After the addition was completed, the temperature was raised to 40 °C for 20 min, and then reacted with 100 °C for 12 h. Then the reactant was washed with water until neutral, water was removed, distilled, and the fraction at 171°C was collected to obtain the finished product of 2-methylanisole.

上流・下流製品情報

上流原料

o-クレゾール 2,4-ジメチルフェノール 2-クロロアニソールメチルマグネシウムブロミド (12%テトラヒドロフラン溶液, 約1mol/L)ジメチル硫酸炭酸ジメチル

下流製品

4-メトキシトルエン 4-メトキシ-2-メチルフェニルボロン酸塩化4-メトキシ-3-メチルベンジル 4-Methoxy-3-methylphenylacetone 4-メトキシ-3,3'-ジメチルベンゾフェノン 2-Methoxy-3-methylbenzoic acid 2-メトキシ-3-メチルフェノール 4-メトキシ-3-メチルアニリン 2-メトキシ-3-メチルアニリン 5-(4-Methoxy-3-methylphenyl)-5-oxovaleric acid

サプライヤー50 社

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]

Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]

合肥翰刚医药科技有限公司+8618062405514 · [email protected]

武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

補足説明 · 1 件

定義ChEBI: 2-methylanisole is a monomethoxybenzene that is o-cresol in which phenolic hydroxy group has been converted to the corresponding methyl ether. A 'green' solvent (b.p. 171°C) and food flavour ingredient, it is found in mastic oils, virgin olive oils and frankincense. It has a role as a polar aprotic solvent and a flavouring agent. It is a monomethoxybenzene, a volatile organic compound and a member of toluenes. It derives from an o-cresol.

2-メトキシトルエン

基本情報