4'-Hydroxy-3'-methylacetophenone is a phenolic volatile compound extracted from Hawaiian green coffee beans (Coffea Arabica L.). 4'-Hydroxy-3'-methylacetophenone has potent anti-oxidant effect. 4'-Hydroxy-3'-methylacetophenone can also be used in the synthesis/preparation of heterocyclic compounds with antimycobacterial activity.

Physicochemical Properties

Molecular Formula	C9H10O2
Molecular Weight	150.17
Exact Mass	150.068
CAS #	876-02-8
PubChem CID	70135
Appearance	Off-white to light brown solid powder
Density	1.1±0.1 g/cm3
Boiling Point	301.6±22.0 °C at 760 mmHg
Melting Point	107-109 °C(lit.)
Flash Point	127.3±14.9 °C
Vapour Pressure	0.0±0.7 mmHg at 25°C
Index of Refraction	1.546
LogP	1.88
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	11
Complexity	154
Defined Atom Stereocenter Count	0
InChi Key	LXBHHIZIQVZGFN-UHFFFAOYSA-N
InChi Code	InChI=1S/C9H10O2/c1-6-5-8(7(2)10)3-4-9(6)11/h3-5,11H,1-2H3
Chemical Name	1-(4-hydroxy-3-methylphenyl)ethanone
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]. Analysis of volatile components isolated from Hawaiian green coffee beans (Coffea arabica L.). Flavour and Fragrance Journal. 2002 Sep; 17 (5): 349-351. [2]. Synthesis and antimycobacterial activity of novel heterocycles. J. Serb. Chem. Soc. 72 (1) 5-11 (2007).

Additional Infomation

4-hydroxy-3-methylacetophenone is a monohydroxyacetophenone that is acetophenone carrying methyl and hydroxy groups at positions 3 and 4, respectively. It has a role as a volatile oil component and an insect attractant. It is a monohydroxyacetophenone, a member of phenols and a hydroxytoluene. It is functionally related to an acetophenone. 4'-Hydroxy-3'-methylacetophenone has been reported in Rehmannia glutinosa and Apium graveolens with data available.

Solubility Data

Solubility (In Vitro)

DMSO : 100 mg/mL (665.91 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (16.65 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 (16.65 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 (16.65 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	6.6591 mL	33.2956 mL	66.5912 mL
	5 mM	1.3318 mL	6.6591 mL	13.3182 mL
	10 mM	0.6659 mL	3.3296 mL	6.6591 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.