ホームMCPワークベンチSkills
ホームワークベンチ通知マイページ
llms.txt · MCPガイドプライバシーポリシー · 利用規約 · サポートv1.8.0
  1. ホーム
  2. /化合物

4-メトキシトルエン

4-Methylanisole

HCID 7731
ノートを作成反応を作成見積依頼を出す
印刷プレビュー

データを補完しています。しばらくしてからページを更新すると最新の内容を表示できます

基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
部分構造検索類似構造を探す

基本情報

CAS
104-93-8
標準SMILES
COc1ccc(C)cc1
InChIKey
CHLICZRVGGXEOD-UHFFFAOYSA-N
分子式
C8H10O
平均分子量
122.16 g/mol
単同位体質量
122.07316494

概要

1-Methoxy-4-methylbenzene is a member of methoxybenzenes.

名称と識別子

優先名称
4-Methylanisole
IUPAC
1-methoxy-4-methylbenzene
現地名
4-メトキシトルエン
英語名
4-Methylanisole
分子式
C8H10O
分子量
122.16

名称と別名

4-Methylanisole1-METHOXY-4-METHYLBENZENE104-93-84-MethoxytolueneBenzene, 1-methoxy-4-methyl-p-Cresol methyl etherp-methyl anisoleAnisole, p-methyl-Methyl p-tolyl ether4-Methyl anisoleMethyl p-cresolp-Tolyl methyl ether
名称をさらに表示
4-メトキシトルエン4-メチルフェニル(メチル)エーテルp-メチルアニソール4-メトキシ-1-メチルベンゼンp-クレシルメチルエーテルメチル(4-メチルフェニル)エーテルp-トリル(メチル)エーテル4-メチル-1-メトキシベンゼン1-メトキシ-4-メチルベンゼン1-メチル-4-メトキシベンゼン4-メチルアニソールp-メトキシトルエンp-クレゾールメチルエーテルメチル4-メチルフェニルエーテルメチルp-トリルエーテル4-メチルアニソルp-クレジルメチルエ-テル4‐メチルアニソールMSOPARA CRESYL METHYL ETHERP-CRESYL METHYL ETHERP-METHYLANISOLEFEMA 2681P-METHOXYTOLUENEBenzene,1-methoxy-4-methyl-
para-MethylanisoleMethyl p-cresyl ether4-Methyl-1-methoxybenzene4-Methylphenol methyl etherMethyl-para-cresolpara-Methoxytoluenepara-Cresyl methyl etherToluene, 4-methoxy-

データベース識別子

CAS
104-93-8
PubChem CID
7731
DTXSID
DTXSID9026710
ChEMBL
CHEMBL154155
ChEBI
CHEBI:89728
UNII
10FAI0OR9W
EC Number
203-253-7
Nikkaji
J10.114A

物性

構造計算による物性補完中

XLogP
2.7
極性表面積
9.2 Ų
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
72.6

実験および物理化学的性質

Chemical ClassesOther Classes -> Other Aromatic Compounds
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
FragrancesFragrance Ingredient (p-Methylanisole) -> IFRA transparency List
LogP · 3 件

log Kow = 2.66

2.66

2.56

Odor · 3 件

STRONG FLORAL ODOR

PUNGENT ODOR SUGGESTIVE OF YLANG-YLANG

SHARP, FRUITY SWEET ODOR

TasteNUTTY TASTE
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density · 2 件

0.969 AT 25 °C/25 °C

0.996-1.004

Flavoring AgentsEU Flavoring substances
Color/FormCOLORLESS LIQUID
Solubility · 4 件

INSOL IN WATER; SOL IN ETHER, ETHANOL, AND CHLOROFORM.

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 · 5 件

This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1843) of reports.

Warning

H226 (86%): Flammable liquid and vapor [Warning Flammable liquids]

P203, P210, P233, P240, P241, P242, P243, P264, P264+P265, P270, P273, P280, P301+P317, P302+P352, P303+P361+P353, P305+P351+P338, P318, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1843 reports by companies from 32 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 5 件

Chemical: Benzene, 1-methoxy-4-methyl-

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

Benzene, 1-methoxy-4-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzene, 1-methoxy-4-methyl- 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: 4-methylanisole (EC: 203-253-7)

4-Methylanisole: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryEmergency treatment: Anisole. [HSDB] Safe when used as a flavoring agent in food; [JECFA] A moderate irritant on rabbit skin; [RTECS] An irritant; [MSDSonline] See Anisole.
FDA Requirements · 1 件

p-Methylanisole is a food additive permitted for direct addition to food for human consumption as a synthetic flavoring substance and adjuvant in accordance with the following conditions: 1) the quantity added to food does not exceed the amount reasonably required to accomplish its intended physical, nutritive, or other technical effect in food, and 2) when intended for use in or on food it is of appropriate food grade and is prepared and handled as a food ingredient.

化学と産業

薬理情報

Metabolism/Metabolites · 2 件

LIVER MICROSOMES...INDUCE MIGRATION OF AN AROMATIC METHYL GROUP /BY WAY OF NIH SHIFT/, SINCE ONE OF THE HYDROXYLATED METABOLITES OF PARA-METHYLANISOLE WAS FOUND TO BE META-METHYL-PARA-HYDROXYANISOLE.

P-METHYLANISOLE IS METAB TO ANISIC ACID & P-CRESOL IN RABBITS. 2-METHOXY-5-METHYLPHENOL & 5-METHOXY-2-METHYLPHENOL ARE METABOLITES PRODUCED IN RATS & RABBITS. /FROM TABLE/

Cellular LocationsMembrane

用途と製造

Uses · 6 件

Used as a flavor, fragrance, and starting material for the preparation of p-anisaldehyde; [HSDB]

SYNTHETIC FLAVOR

PERFUME INGREDIENT

FRAGRANCE, EG, FOR PERFUMES, SOAPS & DETERGENTS

FLAVORING AGENT, EG, FOR SYRUPS, BAKED GOODS & CANDIES

Starting material for the preparation of p-anisaldehyde.

U.S. Production · 3 件

2023: 8,451,246 lb

(1979) 1.36X10+7 GRAMS

(1981) 2.86X10+7 GRAMS

Consumer UsesFragrance
Industry UsesFragrance
Methods of Manufacturing · 2 件

BY METHYLATION OF P-CRESOL.

REACTION OF P-CRESOL WITH METHYL SULFATE IN THE PRESENCE OF SODIUM HYDROXIDE (WILLIAMSON SYNTHESIS)

Formulations/PreparationsGRADES: FCC; TECHNICAL.
Household ProductsInformation on 7 consumer products that contain P-Cresyl Methylether in the following categories is provided:
Use Classification · 6 件

関連反応

84 件
反応記録を作成
HRID 104761 の反応式
HRID 104761反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 108812 の反応式
HRID 108812反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 134265 の反応式
HRID 134265反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 149313 の反応式
HRID 149313反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 161569 の反応式
HRID 161569反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 167674 の反応式
HRID 167674反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 173065 の反応式
HRID 173065反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 192354 の反応式
HRID 192354反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (6/10)
1 / 11 ページ

化合物ノート

読み込み中…

このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
その他の操作
ノートを作成反応を作成見積依頼を出す

1:3 IN 80% ALCOHOL, 1:7 IN 70% ALCOHOL

Insoluble in water, soluble in oils

soluble (in ethanol)

Flash Point60 °C

物理化学的性質

融点
-32 °C · -32°C
沸点
174 °C · 174 °C(lit.)
比重(密度)
0.969 g/mL · 0.969 g/mL at 25 °C(lit.)
蒸気圧
5.25 mm · 5.25 mm Hg ( 50 °C)
屈折率
20 · n20/D 1.511(lit.)
FEMA
2681 · 2681 | P-METHYLANISOLE
闪点
128 °F · 128 °F
貯蔵温度
Sealed in dry,Room Temperature
溶解性
Chloroform (Soluble), Ethyl Acetate (Slightly)
外見
液体
色
無色透明~微黄色透明
臭い (Odor)
1 %。ナフチルクレゾールイランイランパウダリーナッツ · ジプロピレングリコール中1.00%。ナフチルクレゾールイランイランパウダリーナッツ
においのタイプ
ナフチル
由来生物
synthetic
爆発限界(explosive limit)
1.1 · 1.1-8.3%(V)
臭気閾値(Odor Threshold)
0.0012 ppm · 0.0012ppm
水溶解度
わずかに溶ける
JECFA Number
1243 · 1243
BRN
1237336 · 1237336
Henry's Law Constant
2.1 · 2.1×10-3 mol/(m3Pa) at 25℃, HSDB (2015)
Dielectric constant
4.03 · 4.0300000000000002
安定性
安定。強力な酸化剤とは相容れない。可燃性。
主な用途
洗浄剤化粧品食品および飲料パーソナルケア
化粧品成分の機能
香料
InChI
1S/C8H10O/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3
InChIKey
CHLICZRVGGXEOD-UHFFFAOYSA-N
SMILES
COc1ccc(C)cc1
LogP
2.74 · 2.74-2.8 at 25-35℃
CAS データベース
104 · 104-93-8(CAS DataBase Reference)
NISTの化学物質情報
1 · Benzene, 1-methoxy-4-methyl-(104-93-8)
EPAの化学物質情報
p-Methylanisole (104-93-8)

化学的性質

化学的特性colourless liquid

Special ReportsTHE FOOD CHEMICALS CODEX (1972) HAS A MONOGRAPH ON P-CRESYL METHYL ETHER.[Opdyke, D.L.J. (ed.). Monographs on Fragrance Raw Materials. New York: Pergamon Press, 1979., p. 269]
Hazard Classes and CategoriesFlam. Liq. 3 (86%)

安全と保護具

Disposal Methods · 1 件

SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

毒性情報

Environmental Fate · 3 件

TERRESTRIAL FATE: Based on a recommended classification scheme(1), an estimated Koc value of 670(SRC), determined from an experimental log Kow(2) and a recommended regression-derived equation(3), indicates that 1-methoxy-4-methylbenzene will have low mobility in soil(SRC). Volatilization of 1-methoxy-4-methylbenzene may be important from moist soil surfaces(SRC) given an estimated Henry's Law constant of 4.7X10-3 atm-cu m/mole(4,SRC), and from dry soil surfaces(SRC) based on an estimated vapor pressure of 1.14 mm Hg(5,SRC). Insufficient data are available to determine the rate or importance of biodegradation of 1-methoxy-4-methylbenzene in soil(SRC).

AQUATIC FATE: Based on a recommended classification scheme(1), an estimated Koc value of 670(SRC), determined from an experimental log Kow(2) and a recommended regression-derived equation(3), indicates that 1-methoxy-4-methylbenzene may adsorb to suspended solids and sediment(SRC) in water. 1-Methoxy-4-methylbenzene may volatilize from water surfaces based on an estimated Henry's Law constant of 4.7X10-3 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). Estimated half-lives for a model river and model lake are 3.4 hours and 4.4 days, respectively(3,SRC). An estimated BCF value of 62(3,SRC), from an experimental log Kow(2), suggests that 1-methoxy-4-methylbenzene will only bioconcentrate moderately in aquatic organisms(SRC) according to a recommended classification scheme(5). Insufficient data are available to determine the rate or importance of biodegradation of 1-methoxy-4-methylbenzene in water(SRC).

ATMOSPHERIC FATE: According to a suggested classification scheme(1), an estimated vapor pressure of 1.1 mm Hg at 25 °C(2,SRC) indicates that 1-methoxy-4-methylbenzene will exist in the vapor phase in the ambient atmosphere. Vapor-phase 1-methoxy-4-methylbenzene is degraded in the atmosphere by reaction with photochemically produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be about 14 hours(3,SRC).

Food Survey ValuesMethoxymethylbenzene (isomer unspecified) has been detected as a natural component of the aroma fraction of blue cheese(1).
Adverse EffectsNeurotoxin - Acute solvent syndrome
Plant Concentrations1-Methoxy-4-methylbenzene is released to the atmosphere in emissions from vegetation(1,2).
Effluent Concentrations · 1 件

1-Methoxy-4-methylbenzene has been detected at trace amounts (limit of detection = 0.1 ppb) in a product water sample from a coal gasification site in Hanna, WY(1). 1-Methoxy-4-methylbenzene was qualitatively detected in advanced waste treatment water in Pomona, CA on 9/25/74(2).

Soil Adsorption/Mobility · 1 件

The Koc of 1-methoxy-4-methylbenzene is estimated as approximately 670(SRC), using an experimental log Kow of 2.66(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that 1-methoxy-4-methylbenzene has low mobility in soil(SRC).

Natural Pollution SourcesFOUND IN OIL OF YLANG YLANG, CANAGA & OTHERS.
Human Toxicity Excerpts...TESTED AT 2% IN PETROLATUM PRODUCED NO IRRITATION AFTER A 48-HR CLOSED-PATCH TEST IN 25 HUMAN SUBJECTS. A MAXIMIZATION TEST WAS CARRIED OUT ON 25 HUMAN VOLUNTEERS...AT CONCN OF 2% IN PETROLATUM & PRODUCED NO SENSITIZATION REACTIONS.
Artificial Pollution Sources · 1 件

1-Methoxy-4-methylbenzene's production and use as an synthetic flavor(1), perfume ingredient(2), and as a starting material for the preparation of p-anisaldehyde(3) may result in its release to the environment through various waste streams(SRC).

Environmental Bioconcentration · 1 件

An estimated BCF value of 62 was calculated for 1-methoxy-4-methylbenzene(SRC), using an experimental log Kow of 2.66(1) and a recommended regression-derived equation(2). According to a recommended classification scheme(3), this BCF value suggests that 1-methoxy-4-methylbenzene will bioconcentrate moderately in aquatic organisms(SRC).

Volatilization from Water/Soil · 1 件

The Henry's Law constant for 1-methoxy-4-methylbenzene is estimated as 4.7X10-3 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that 1-methoxy-4-methylbenzene will volatilize from water surfaces(2,SRC). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec) is estimated as approximately 3.4 hours(2,SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 4.4 days(2,SRC). 1-Methoxy-4-methylbenzene's vapor pressure, 1.1 mm Hg(3,SRC) and Henry's Law constant(1,SRC) indicate that volatilization from dry and moist soil may occur(SRC).

Non-Human Toxicity Excerpts · 2 件

ACUTE DERMAL LD50 IN RABBITS WAS REPORTED AS GREATER THAN 5 G/KG. ...APPLIED FULL STRENGTH ON INTACT OR ABRADED RABBIT SKIN WAS MODERATELY IRRITATING.

4-Methoxytoluene was given by gavage to 4 groups of 20 rats at dosage levels of 0, 40, 120 or 240 mg/kg body wt/day for 4 wk. There was a statistically significant decr in serum creatinine and urea in the intermediate and high dose group for both sexes. Among males, a statistically significant decr in the packed cell volume was observed in the high and intermediate dose group. A no observed effect level of 40 mg/kg body wt/day was determined.

法規制情報

FDA Requirements · 1 件

p-Methylanisole is a food additive permitted for direct addition to food for human consumption as a synthetic flavoring substance and adjuvant in accordance with the following conditions: 1) the quantity added to food does not exceed the amount reasonably required to accomplish its intended physical, nutritive, or other technical effect in food, and 2) when intended for use in or on food it is of appropriate food grade and is prepared and handled as a food ingredient.

安全データ

wgk
1
tsca
TSCA listed
rtecs
BZ8780000
ridadr
UN 1993 3/PG 3
毒性
The acute oral LD50 in rats was reported as 1.92 (1.51-2.45) g/kg (Hart, 1971). The acute dermal LD50 in rabbits was reported as > 5 g/kg (Hart, 1971).
hs_code
29093090
risk_code
22-38-10-52/53-63
化審法
(3)-573, (3)-1035
消防法
危-4-2-III
hazard_code
Xn
safety_code
36/37-16-61
hazard_class
3
packing_group
III
Hazard Classifications
Acute Tox. 4 OralFlam. Liq. 3Repr. 2Skin Irrit. 2
ストレージクラス
3 - Flammable liquids
有毒物質データの
104-93-8(Hazardous Substances Data)

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 Information · 6 件

Soap, Cleaning Compound, and Toilet Preparation Manufacturing

Benzene, 1-methoxy-4-methyl-: ACTIVE

APPLICATIONS: FLAVOR USEFUL IN BLACK WALNUT, MAPLE, BERRY.

IN PUBLIC USE SINCE 1920S. USE IN FRAGRANCES IN USA AMOUNTS TO LESS THAN 10000 LB/YR. CONCN IN FINAL PRODUCT (%): SOAP (0.03 USUAL, 0.15 MAX), DETERGENT (0.003 USUAL, 0.015 MAX), CREAMS, LOTIONS (0.01 USUAL, 0.05 MAX), PERFUME (0.2 USUAL, 0.2 MAX).

REPORTED USED IN NON-ALCOHOLIC BEVERAGES 2.7 PPM; ICE CREAMS, ICES, ETC 2.7 PPM; CANDY 4.8 PPM; BAKED GOODS 7.6 PPM; GELATINS & PUDDINGS 0.50-4.0 PPM; CONDIMENTS 2.0 PPM; SYRUPS 8.0 PPM.

...GRANTED GRAS STATUS BY FEMA (1965)... THE COUNCIL OF EUROPE (1970) INCLUDED .../IT/ IN LIST OF ADMISSIBLE ARTIFICIAL FLAVORING SUBSTANCES AT LEVEL OF 5 PPM.

応用分野 · 5 件

用途香料材料、有機合成原料。

説明p-Methylanisole has a pungent odor suggestive of ylang-ylang. May be prepared by methylation of p-cresol.

天然物の起源Reported found in the oils of ylang-ylang, cananga and flowers of Mimusops elengi L. Also reported found in tomato, blue and Camembert cheese, starfruit, buckwheat, rooibus tea (Aspalathus linearis) and tapereba (Spondias lutea).

使用4-Methylanisole was used to prepare 5-methoxy-1,8-dimethyltetralin. It was also used as the solubilizate molecule to study the site of incorporation of solubilizates in sodium dodecyl sulfate (SDS) micellar systems.

一般的な説明4-Methylanisole is an odorant benzenoid belonging to the group of volatile organic compounds (VOCs). It can contribute to the floral scent of the plants. 4-Methylanisole is typically a lignin-derived bio-oil that is also a major ingredient of certain food products.

調製方法

製造方法By methylation of p-cresol.

純化方法Dissolve 4-methyl anisole in diethyl ether, wash it with M NaOH, water, dry (Na2CO3), evaporate and distil it under vacuum. The picrate has m 103o (from aqueous EtOH). [Beilstein 6 IV 2098.]

上流・下流製品情報

上流原料

p-クレゾール2-メトキシトルエンBenzene, 1,1'-[thiobis(methylene)]bis[4-methoxy-TRIBUTYL(4-METHOXYPHENYL)STANNANE4-メトキシ-α-トルエンチオールテトラメチルすずメチル硫酸ナトリウムp-アニシルアルコール4-メトキシフェニルアセトニトリル4-ブロモ安息香酸フェニル

下流製品

4-[[5-メトキシ-4-[(4-メトキシフェニル)アゾ]-2-メチルフェニル]アゾ]ベンゼンスルホン酸ナトリウム2-メトキシ-5-メチルアニリンベスナリノンp-アニスアルデヒドBenzene, 1-methyl-4-(1-methylethoxy)-トリニトロメタンp-アニスアルデヒドジメチルアセタール