3,5-Dimethoxytoluene (HCID 77844)

概要

3,5-dimethoxytoluene is a member of the class of toluenes that is toluene in which the hydrogens at positions 3 and 5 have been replaced by methoxy groups. It is the major scent compound of many rose varieties. It has a role as a fragrance and a plant metabolite. It is a member of toluenes and a member of methoxybenzenes.

名称と識別子

優先名称: 3,5-Dimethoxytoluene
IUPAC: 1,3-dimethoxy-5-methylbenzene
現地名: 3,5-ジメトキシトルエン
英語名: 3,5-Dimethoxytoluene
分子式: C9H12O2
分子量: 152.19

名称と別名

3,5-Dimethoxytoluene4179-19-51,3-Dimethoxy-5-methylbenzeneOrcinol dimethyl etherBenzene, 1,3-dimethoxy-5-methyl-5-Methylresorcinol dimethyl etherToluene, 3,5-dimethoxy-NSC-72352L7P9D5C5RGDTXSID8063339CHEBI:141217RefChem:91575

名称をさらに表示

3,5-ジメトキシトルエン1,3-ジメトキシ-5-メチルベンゼン1-メチル-3,5-ジメトキシベンゼン5-メチル-1,3-ジメトキシベンゼンオルシノールジメチルエーテル1,5-ジメトキシ-3-メチルベンゼン3,5‐ジメトキシトルエン3,5-ジメトキシトルエン, 98%SKL3053,5-Dimethoxytoluene,99%3,5-Dimethoxytoluene >3,5-DiMethoxytoluene, GC 98%1,3-dimethoxy-5-methyl-benzen3,5-Dimethoxy-1-methylbenzene

DTXCID0039988224-048-9MFCD000154353,5-dimethoxy toluene5-methyl-1,3-dimethoxybenzene1-Methyl-3,5-dimethoxybenzene1,3-dimethoxy-5-methyl-benzeneAKOS006222974

データベース識別子

CAS: 4179-19-5
PubChem CID: 77844
DTXSID: DTXSID8063339
ChEBI: CHEBI:141217
UNII: L7P9D5C5RG
EC Number: 224-048-9
Nikkaji: J133.176K

物性

構造計算による物性

XLogP: 2.2
極性表面積: 18.5 Å²
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: 11
形式電荷: 0
複雑度: 102

実験および物理化学的性質

SpringerMaterials PropertiesBoiling point

FragrancesFragrance Ingredient (3,5-Dimethoxytoluene) -> IFRA transparency List

物理化学的性質

融点: 61 · 61-62 C
沸点: 244 °C · 244 °C (lit.)
比重(密度): 1.039 g/mL · 1.039 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.522(lit.)
闪点: 215 °F · 215 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム（少量）、メタノール（少量）
外見: 液体
比重: 1.039 · 1.039
色: 無色透明～黄色
臭い (Odor): Warm and sweet, nut-like, earthy-mossy odor
BRN: 2043558 · 2043558
化粧品成分の機能: 香料
InChI: 1S/C9H12O2/c1-7-4-8(10-2)6-9(5-7)11-3/h4-6H,1-3H3
InChIKey: RIZBLVRXRWHLFA-UHFFFAOYSA-N
SMILES: COc1cc(C)cc(OC)c1
LogP: 2.897 · 2.897 (est)
CAS データベース: 4179 · 4179-19-5(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3,5-Dimethoxytoluene(4179-19-5)
EPAの化学物質情報: 3 · 3,5-Dimethoxytoluene (4179-19-5)

化学的性質

化学的特性Clear colorless to yellow liquid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 0.2% (3 of 1420) of reports.

Warning

H315 (99.8%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1420 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: Benzene, 1,3-dimethoxy-5-methyl-

Benzene, 1,3-dimethoxy-5-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Benzene, 1,3-dimethoxy-5-methyl-: Environment tier I assessment

Hazard Classes and CategoriesSkin Irrit. 2 (99.8%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29093090
risk_code: 36/37/38
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

薬理情報

Cellular LocationsMembrane

用途と製造

Use ClassificationFragrance Ingredients

General Manufacturing InformationBenzene, 1,3-dimethoxy-5-methyl-: ACTIVE

応用分野 · 3 件

使用3,5-Dimethoxytoluene (DMT) may be used in the synthesis of 3,5-dimethoxybenzoic acid by oxidation and 2-methoxy-6-methyl-1,4-benzoquinone by catalytic oxidation with hydrogen peroxide (H2O2)/methyltrioxorhenium (CH3ReO3) in dimethyl carbonate (DMC).

使用3,5-Dimethoxytoluene has been suggested for use in perfume compositions as supporting note for Oakmoss and Vetiver, and as a novel note in Chypre, Fougere and Oriental fragrance types.

一般的な説明3,5-Dimethoxytoluene (DMT) is a methoxylated phenolic derivative. It is reported to be one of the main constituent of the floral volatiles in different rose varieties. It has been biosynthesized from orcinol by two successive methylation catalyzed by O-methyltransferases (OMTs). The features of its aerobic oxidation with metal/bromide catalysts have been investigated.

調製方法

3,5-Dimethoxytoluene can be produced from Orcinol in weak aqueous alkali with Dimethylsulfate at controlled temperature.

上流・下流製品情報

上流原料

5-メチルレソルシノール (無水)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)2,6-DIMETHOXY-4-METHYLBENZOIC ACID 3 5-DIMETHOXYPHENYL TRIFLUOROMETHANESUL&5-メチル-1,3-シクロヘキサンジオン 3,4,5-トリメトキシトルエンメチルリチウムジメチル硫酸ヨードメタン Nintedanib Impurity 65 1-クロロ-3,5-ジメトキシベンゼン 3,5-ジメトキシベンジルブロミド

下流製品

3-CHLORO-2,6-DIHYDROXY-4-METHYLBENZALDEHYDE

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3,5-ジメトキシトルエン

基本情報

概要