1,2,3-Trimethoxybenzene, is a member of a class of compounds known as anisoles. The presence of 1,2,3-Trimethoxybenzene in tea makes 1,2,3-Trimethoxybenzene a potential biomarker for certain foods.

Physicochemical Properties

Molecular Formula	C9H12O3
Molecular Weight	168.19
Exact Mass	168.078
CAS #	634-36-6
PubChem CID	12462
Appearance	Off-white to light brown <43°C solid powder,>47°C liquid
Density	1.0±0.1 g/cm3
Boiling Point	235.0±0.0 °C at 760 mmHg
Melting Point	43-47 °C(lit.)
Flash Point	70.4±19.1 °C
Vapour Pressure	0.1±0.4 mmHg at 25°C
Index of Refraction	1.485
LogP	1.66
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	12
Complexity	115
Defined Atom Stereocenter Count	0
SMILES	O(C([H])([H])[H])C1C(=C([H])C([H])=C([H])C=1OC([H])([H])[H])OC([H])([H])[H]
InChi Key	CRUILBNAQILVHZ-UHFFFAOYSA-N
InChi Code	InChI=1S/C9H12O3/c1-10-7-5-4-6-8(11-2)9(7)12-3/h4-6H,1-3H3
Chemical Name	1,2,3-trimethoxybenzene
HS Tariff Code	2934.99.9001
Storage	Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Biological Activity

References	[1]. Zheng Li, et al. Cleavage of ethers and demethylation of lignin in acidic concentrated lithium bromide (ACLB) solution.
Additional Infomation	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. 1,2,3-Trimethoxybenzene has been reported in Tetrapanax papyrifer with data available.

Solubility Data

Solubility (In Vitro)

DMSO: 100 mg/mL (594.57 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (14.86 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (14.86 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 3: ≥ 2.5 mg/mL (14.86 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	5.9457 mL	29.7283 mL	59.4566 mL
	5 mM	1.1891 mL	5.9457 mL	11.8913 mL
	10 mM	0.5946 mL	2.9728 mL	5.9457 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.