1,2,3-Trimethoxybenzene

HCID 12462CAS 634-36-6

기본 정보

표준 SMILES: COc1cccc(OC)c1OC
InChIKey: CRUILBNAQILVHZ-UHFFFAOYSA-N
분자식: C9H12O3
평균 분자량: 168.19 g/mol
단동위원소 질량: 168.07864424

개요

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.

이름 및 식별자

우선 이름: 1,2,3-Trimethoxybenzene
IUPAC: 1,2,3-trimethoxybenzene
영어명: 1,2,3-Trimethoxy benzene
분자식: C9H12O3
분자량: 168.18978

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 27.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 115

실험 및 물리화학적 성질

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]

물리화학적 성질

녹는점: 48.5 °C · 48.5 °C
끓는 점: 235 °C · 235 °C
밀도: 1.041 · 1.041±0.06 g/cm3(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 3건

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.

유해성 정보

Regulatory Information · 3건

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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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

화학 및 산업

용도 및 제조

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

Use ClassificationFragrance Ingredients

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

공급사50 곳

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INTATRADE GmbH+49 3493/605464 · [email protected]

T&W GROUP021-61551611 13296011611 · [email protected]

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