1,3,5-トリメトキシベンゼン

1,3,5-Trimethoxybenzene

HCID 69301CAS 621-23-8
部分構造検索類似構造を探す

基本情報

標準SMILES
COc1cc(OC)cc(OC)c1
InChIKey
LKUDPHPHKOZXCD-UHFFFAOYSA-N
分子式
C9H12O3
平均分子量
168.19 g/mol
単同位体質量
168.07864424

概要

1,3,5-trimethoxybenzene is a methoxybenzene carrying methoxy groups at positions 1, 3 and 5. It has been found to be a biomarker of flavonoid consumption in humans. It has a role as a biomarker and a human xenobiotic metabolite.

名称と識別子

優先名称
1,3,5-Trimethoxybenzene
IUPAC
1,3,5-trimethoxybenzene
現地名
1,3,5-トリメトキシベンゼン
英語名
1,3,5-Trimethoxybenzene
分子式
C9H12O3
分子量
168.19

名称と別名

1,3,5-Trimethoxybenzene621-23-8Phloroglucinol trimethyl ethersym-TrimethoxybenzeneBenzene, 1,3,5-trimethoxy-1,3,5-TrimethyoxybenzeneDTXSID004596300VJI3VG3DNSC-90060DTXCID8025963CHEBI:31038RefChem:412646
名称をさらに表示
1,3,5-トリメトキシベンゼン2,4,6-トリメトキシベンゼンフロログルシノールトリメチルエーテル1,3,5‐トリメトキシベンゼン1,3,5-トリメトキシベンゼン (JAN)1, 3, 5－トリメトキシベンゼン2,4,6-Trimethoxybenzene1,3,5-Methoxybenzene1,3,5-Trimethoxybenzene Vetec(TM) reagent grade, 98%Phloroglucinol trimethyl ether, 3,5-Dimethoxyanisole1,3,5-TriMethoTRISMETHOXYBENZENE5-TriMethoxybenzene
210-673-4MFCD00008385Phloroglucinol Impurity 27NCGC00095239-011,3,5-Trimethoxybenzene (JAN)1,3,5-TRIMETHOXYBENZENE [JAN]CAS-621-23-8O,O,O-1,3,5-Trimethylresorcinol

データベース識別子

CAS
621-23-8
PubChem CID
69301
DTXSID
DTXSID0045963
ChEMBL
CHEMBL1605492
ChEBI
CHEBI:31038
UNII
00VJI3VG3D
EC Number
210-673-4
Nikkaji
J6.831D

物性

構造計算による物性

XLogP
2
極性表面積
27.7 Ų
水素結合供与体数
0
水素結合受容体数
3
回転可能結合数
3
重原子数
12

実験および物理化学的性質

Chemical ClassesOther Classes -> Ethers, Other
FragrancesFragrance Ingredient (Benzene, 1,_3,_5-_trimethoxy-) -> IFRA transparency List
Physical DescriptionWhite crystalline solid; [MSDSonline]
Collision Cross Section · 2 件

126.27 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

130.6 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

物理化学的性質

融点
50 · 50-53 °C (lit.)
沸点
255 °C · 255 °C (lit.)
比重(密度)
1 · 1,126g/cm
屈折率
1 · 1,533
闪点
186 °F · 186 °F
貯蔵温度
Sealed in dry,Room Temperature

化学的性質

化学的特性white to cream crystalline powder. Insoluble in water.

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 103 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationChemical: Benzene, 1,3,5-trimethoxy-
Other Safety InformationIMAP assessments - Benzene, 1,3,5-trimethoxy-: Human health tier I assessment
Hazards SummaryAn irritant; [MSDSonline]
Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk
3
tsca
TSCA listed
rtecs
DC2810000
ridadr
1325
hs_code
29093090
risk_code
22-20/21/22

化学と産業

薬理情報

MeSH Pharmacological ClassificationAgents that inhibit the actions of the parasympathetic nervous system. The major group of drugs used therapeutically for this purpose is the MUSCARINIC ANTAGONISTS.

用途と製造

Use ClassificationFragrance Ingredients
General Manufacturing InformationBenzene, 1,3,5-trimethoxy-: ACTIVE
応用分野 · 3 件

用途有機合成原料。

使用1,3,5-Trimethoxybenzene is a major scent component of the Chinese rose odour. 1,3,5-Trimethoxybenzene is also a useful synthetic intermediate and is used to synthesize triaryl- and triheteroarylmethanes.

一般的な説明1,3,5-Trimethoxybenzene effectively cleaves p-methoxybenzyl protecting group on various alcohols and acids. It is the major scent compound present in Chinese rose species.

調製方法

純化方法Sublime it under vacuum. [Beilstein 6 III 635, 6 IV 7362.]

上流・下流製品情報

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]
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]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

補足説明

定義本品は、次の化学式で表される有機化合物である。

定義ChEBI: 1,3,5-trimethoxybenzene is a methoxybenzene carrying methoxy groups at positions 1, 3 and 5. It has been found to be a biomarker of flavonoid consumption in humans. It has a role as a biomarker and a human xenobiotic metabolite.

関連反応

435 件
反応記録を作成

関連ノート

読み込み中…