1,2,3-Trimethoxybenzene

HCID 12462

Substructure search Find similar structures

Basic information

CAS: 634-36-6
Standard SMILES: COc1cccc(OC)c1OC
InChIKey: CRUILBNAQILVHZ-UHFFFAOYSA-N
Molecular formula: C9H12O3
Average molar mass: 168.19 g/mol
Monoisotopic mass: 168.07864424

Overview

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.

Names & identifiers

Preferred name: 1,2,3-Trimethoxybenzene
IUPAC: 1,2,3-trimethoxybenzene
English name: 1,2,3-Trimethoxy benzene
Molecular formula: C9H12O3
Molecular weight: 168.18978

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 27.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 115

Experimental & physicochemical properties

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]

Physicochemical properties

Melting point: 48.5 °C · 48.5 °C
Boiling point: 235 °C · 235 °C
Density: 1.041 · 1.041±0.06 g/cm3(Predicted)

Safety & regulation

GHS classification

GHS Classification · 3 items

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.

Hazard information

Regulatory Information · 3 items

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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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

Chemistry & industry

Uses & manufacturing

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

Use ClassificationFragrance Ingredients

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

Suppliers100 total

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]

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

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

Additional notes

DefinitionChEBI: 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.