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Product No: AR3980

1,3,5-Trimethoxybenzene, 98%

Name: 1,3,5-Trimethoxybenzene
Brand: Chempure
Rating: 4 (1 reviews)

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CAS Number

621-23-8

Molecular Weight

168.19

Formula

C9H12O3

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About this item

IUPAC name	1,3,5-trimethoxybenzene
canonical smiles	COC1=CC(=CC(=C1)OC)OC
inchi	InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3
inchi key	LKUDPHPHKOZXCD-UHFFFAOYSA-N
molecular formula	C9H12O3
synonyms	1,3,5-Trimethoxybenzene 621-23-8 Phloroglucinol trimethyl ether sym-Trimethoxybenzene Benzene, 1,3,5-trimethoxy-
Compound Description	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. 1,3,5-Trimethoxybenzene is a natural product found in Pulicaria laciniata, Croton lechleri, and other organisms with data available.

Computed Properties

Molecular Weight:	168.19 g/mol
XLogP3:	2
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	3
Rotatable Bond Count:	3
Exact Mass:	168.078644241 g/mol
Monoisotopic Mass:	168.078644241 g/mol
Topological Polar Surface Area:	27.7 Å²
Heavy Atom Count:	12
Formal Charge:	0
Complexity:	91.2
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

Phthalic anhydride

Cyanuric acid

Trichloroisocyanuric acid

2,6-Dimethoxyphenol

1,3,5-Trimethoxybenzene

Dichloroisocyanuric acid

Acetosyringone

3-Methoxyphenol

Syringaldehyde

Barbituric acid

2,6-Dimethoxyquinone

5-Methoxyresorcinol

Penclomedine

Glutaric anhydride

3-Methoxybenzaldehyde

hazard signal	Warning
hazard classes and categories	Acute Tox. 4 (100%) Eye Irrit. 2A (41.18%)
precautionary statement codes	P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501
hazard statements	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (41.18%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
hazards summary	An irritant.

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About this item

Documentation

Certificate of Analysis

Lot Number

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CAS #

*This document is like a lab demo—an example Certificate of Analysis (COA) that showcases what a COA looks like but may not match the latest batch in all its glory. Think of it as a chemistry experiment: close, but not quite the final reaction!

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About this item

IUPAC name	1,3,5-trimethoxybenzene
canonical smiles	COC1=CC(=CC(=C1)OC)OC
inchi	InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3
inchi key	LKUDPHPHKOZXCD-UHFFFAOYSA-N
molecular formula	C9H12O3
synonyms	1,3,5-Trimethoxybenzene 621-23-8 Phloroglucinol trimethyl ether sym-Trimethoxybenzene Benzene, 1,3,5-trimethoxy-
Compound Description	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. 1,3,5-Trimethoxybenzene is a natural product found in Pulicaria laciniata, Croton lechleri, and other organisms with data available.

Computed Properties

Molecular Weight:	168.19 g/mol
XLogP3:	2
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	3
Rotatable Bond Count:	3
Exact Mass:	168.078644241 g/mol
Monoisotopic Mass:	168.078644241 g/mol
Topological Polar Surface Area:	27.7 Å²
Heavy Atom Count:	12
Formal Charge:	0
Complexity:	91.2
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

Phthalic anhydride

Cyanuric acid

Trichloroisocyanuric acid

2,6-Dimethoxyphenol

1,3,5-Trimethoxybenzene

Dichloroisocyanuric acid

Acetosyringone

3-Methoxyphenol

Syringaldehyde

Barbituric acid

2,6-Dimethoxyquinone

5-Methoxyresorcinol

Penclomedine

Glutaric anhydride

3-Methoxybenzaldehyde

hazard signal	Warning
hazard classes and categories	Acute Tox. 4 (100%) Eye Irrit. 2A (41.18%)
precautionary statement codes	P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501
hazard statements	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (41.18%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
hazards summary	An irritant.

Product No: AR3980

1,3,5-Trimethoxybenzene, 98%

Product No: AR3980

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

About this item

Documentation

Certificate of Analysis

Require a Sample Certificate of Analysis (COA) ?

Reviews

Product No: AR3980

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

Require a Sample Certificate of Analysis (COA) ?