Physicochemical Properties
| Molecular Formula | C₁₂H₂₀O₂ |
| Molecular Weight | 196.29 |
| Exact Mass | 196.146 |
| CAS # | 80-26-2 |
| PubChem CID | 111037 |
| Appearance | Colorless to light yellow liquid |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 239.9±9.0 °C at 760 mmHg |
| Melting Point | 220 °C |
| Flash Point | 83.0±17.1 °C |
| Vapour Pressure | 0.0±0.5 mmHg at 25°C |
| Index of Refraction | 1.467 |
| LogP | 3.67 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Heavy Atom Count | 14 |
| Complexity | 251 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | O=C(C)OC(C1CCC(C)=CC1)(C)C |
| InChi Key | IGODOXYLBBXFDW-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3 |
| Chemical Name | 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate |
| Synonyms | αTerpinyl acetate; α Terpinyl acetate |
| 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
| ln Vitro | α-Terpinylacetate, with an IC50 value of 10.4 μM, reduced the bupropion hydroxylation activity of P450 2B6. With a Ki of 7.6 μM, α-terpinylacetate was found to be a competitive inhibitor of P450 2B6 [2]. |
| References |
[1]. Chemical Composition and Antimicrobial Activity of Laurus nobilis L. Essential Oils from Bulgaria. Molecules. 2019 Feb 22;24(4). [2]. Inhibitory effect of α-terpinyl acetate on cytochrome P450 2B6 enzymatic activity. Chem Biol Interact. 2018 Jun 1;289:90-97. |
| Additional Infomation |
Alpha-Terpinyl acetate is a p-menthane monoterpenoid. alpha-Terpinyl acetate has been reported in Perilla frutescens, Asarum epigynum, and other organisms with data available. Terpinyl acetate is a metabolite found in or produced by Saccharomyces cerevisiae. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~509.45 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (12.74 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 (12.74 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 (12.74 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 | 5.0945 mL | 25.4725 mL | 50.9450 mL | |
| 5 mM | 1.0189 mL | 5.0945 mL | 10.1890 mL | |
| 10 mM | 0.5095 mL | 2.5473 mL | 5.0945 mL |