1,2,3-Trimethoxybenzene

HCID 12462CAS 634-36-6

基本情報

標準SMILES: COc1cccc(OC)c1OC
InChIKey: CRUILBNAQILVHZ-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

1,2,3-trimethoxybenzene is a methoxybenzene that is benzene substituted by methoxy groups at positions 1, 2 and 3 respectively. It has a role as a plant metabolite.

名称と識別子

優先名称: 1,2,3-Trimethoxybenzene
IUPAC: 1,2,3-trimethoxybenzene
英語名: 1,2,3-Trimethoxy benzene
分子式: C9H12O3
分子量: 168.18978

名称と別名

1,2,3-TRIMETHOXYBENZENE634-36-6Pyrogallol trimethyl etherTri-O-methylpyrogallolBenzene, 1,2,3-trimethoxy-MRE1O894FGNSC-10124DTXSID1060899CHEBI:86529RefChem:71435DTXCID10438311,2,3-TMB

名称をさらに表示

211-207-2TrimethoxybenzeneMFCD00008358UNII-MRE1O894FG1,2,3-trimethoxy benzene1,2,3-trimethoxy-benzene1,2,3-TrimethoxybenzenEINECS 211-207-2

データベース識別子

CAS: 634-36-6
PubChem CID: 12462
DTXSID: DTXSID1060899
ChEBI: CHEBI:86529
UNII: MRE1O894FG
EC Number: 211-207-2
Nikkaji: J122.021G

物性

構造計算による物性

XLogP: 1.5
極性表面積: 27.7 Å²
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
形式電荷: 0
複雑度: 115

実験および物理化学的性質

Chemical ClassesOther Classes -> Ethers, Other

SpringerMaterials PropertiesChemical shift

FragrancesFragrance Ingredient (Benzene, 1,2,3-trimethoxy-) -> IFRA transparency List

LogP1.53

Flavoring AgentsEU Flavoring substances

Vapor Pressure0.06 [mmHg]

物理化学的性質

融点: 48.5 °C · 48.5 °C
沸点: 235 °C · 235 °C
比重(密度): 1.041 · 1.041±0.06 g/cm3(Predicted)

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 98.9% (91 of 92) of all reports.

Not Classified

Aggregated GHS information provided per 92 reports by companies from 2 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 3 件

Chemical: Benzene, 1,2,3-trimethoxy-

Commission Regulation (EC) No 1565/2000 (Repealed by Com.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

Benzene, 1,2,3-trimethoxy-: 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; [EFSA] May cause irritation; [Sigma-Aldrich MSDS] See 1,3-Dimethoxybenzene.

Hazard Classes and CategoriesNot Classified

化学と産業

用途と製造

UsesNaturally occurs in dried bonito and tea; Used as a flavoring agent; [EFSA]

Use ClassificationFragrance Ingredients

General Manufacturing InformationBenzene, 1,2,3-trimethoxy-: ACTIVE

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