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| Other Sizes |
| Targets |
2-Phenyl-2-propanol is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals, and dyestuff. As a synthetic intermediate, it does not have specific biological targets. The tertiary alcohol structure allows for various chemical transformations, including dehydration, esterification, and substitution reactions. The compound's phenyl group provides aromatic character and enables electrophilic aromatic substitution reactions. It serves as a precursor for the synthesis of various pharmaceuticals, agrochemicals, and other organic compounds.
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| ln Vitro |
In vitro, 2-phenyl-2-propanol is used as a biochemical reagent and as an important raw material and intermediate in organic synthesis. It is used in the synthesis of pharmaceuticals, agrochemicals, and dyestuff. Cellular assays are typically performed on the final compounds synthesized from this intermediate. The compound's reactivity allows for various chemical transformations, making it valuable for drug discovery and chemical synthesis. The compound's tertiary alcohol structure provides stability and resistance to oxidation.
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| ln Vivo |
In vivo data for 2-phenyl-2-propanol is limited, as it is primarily a research reagent and synthetic intermediate. The compound is classified for research use only and is not intended for human or veterinary therapeutic applications. However, pharmaceuticals synthesized using this intermediate have well-established in vivo activities. The compound's primary value lies in its use as a synthetic intermediate for preparing various organic compounds. Specific in vivo data for the parent compound is not available in the public literature.
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| Enzyme Assay |
In vitro enzyme/receptor binding assays for 2-phenyl-2-propanol are not typically performed, as it is a synthetic intermediate. The compound is used as a building block in organic synthesis. A typical assay involves using the compound in chemical reactions to prepare final compounds. The compound is dissolved in organic solvents such as ethanol or dichloromethane. The resulting products can be evaluated for biological activity. Enzyme inhibition or receptor binding assays can be performed on the final synthesized compounds. IC₅₀ or binding affinity values are calculated from dose-response curves.
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| Cell Assay |
Cellular assays for 2-phenyl-2-propanol are not standard, as the compound is primarily a synthetic intermediate. The compound is used in the preparation of pharmaceuticals, agrochemicals, and dyestuff. A typical protocol for evaluating the biological activity of synthesized compounds involves culturing appropriate cell lines in growth medium at 37°C with 5% CO₂. Cells are treated with synthesized compounds at varying concentrations. Cell viability, proliferation, or specific signaling readouts are assessed. IC₅₀ or EC₅₀ values are calculated from dose-response curves.
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| Animal Protocol |
In vivo animal studies for 2-phenyl-2-propanol are not standard, as it is a synthetic intermediate rather than a therapeutic candidate. The compound is classified for research use only and is not intended for human or veterinary applications. Any animal studies would typically be conducted on the final pharmaceuticals synthesized using this building block. These studies would evaluate efficacy, pharmacokinetics, and safety in appropriate animal models. The compound's primary value lies in its use as a synthetic intermediate.
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| ADME/Pharmacokinetics |
Metabolism / Metabolites
Dimethylphenylmethanol is a metabolite of cumene. The enantioselective metabolism of cumene was studied in rabbits. The major metabolites identified in urine were 2-phenyl-2-propanol, (R)-(+)-2-phenyl-1-propanol, (S)-(+)-2-phenylpropionic acid, and (R)-(-)-2-hydroxy-2-phenylpropionic acid. Based on these metabolites, two metabolic pathways for cumene were determined. Pharmacokinetic data for 2-phenyl-2-propanol is limited, as it is primarily a research reagent. The compound has a molecular weight of 136.19 g/mol and a molecular formula of C₉H₁₂O. It is a liquid at room temperature and is stored in a dry, cool place. As a tertiary alcohol, it may undergo metabolic conjugation (glucuronidation) and oxidation. The compound is soluble in organic solvents. Specific ADME data is not available. |
| Toxicity/Toxicokinetics |
Non-Human Toxicity Values
Mice oral LD50: 1.950 g/kg Rat oral LD50: 1.07 ml/kg Rabbit skin LD50: 1.0 ml/kg 2-Phenyl-2-propanol is classified for research use only and is not intended for human or veterinary applications. Standard safety precautions include handling with appropriate personal protective equipment (gloves, lab coat, safety goggles) in a well-ventilated area. The compound should be stored in a dry, cool place away from incompatible materials. Acute toxicity data is not readily available in the public literature. As with all research chemicals, appropriate laboratory safety practices should be followed. No specific LD₅₀ values or detailed toxicological profiles are available in the public domain. |
| References | |
| Additional Infomation |
2-Phenylacet-2-ol is a tertiary alcohol, a compound formed by replacing the hydrogen atom on the carbon atom of the hydroxyl group in isopropanol with a phenyl group. It can be a metabolite of Mycoplasma genitalium and a metabolite of exogenous substances in humans. It is a tertiary alcohol belonging to the benzyl alcohol class. It is derived from the hydride of cumene.
2-Phenylacet-2-ol has been reported to be detected in Cedronella canariensis, Zanthoxylum bungeanum, and Streptomyces albidoflavus, and relevant data are available for reference. 2-Phenyl-2-propanol (α,α-Dimethylbenzyl alcohol, CAS 617-94-7) is a biochemical reagent with the molecular formula C₉H₁₂O. It is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals, and dyestuff. The compound is classified as a research-use-only compound not intended for diagnostic or therapeutic purposes. It is available from multiple commercial suppliers. |
| Molecular Formula |
C9H12O
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|---|---|
| Molecular Weight |
136.19
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| Exact Mass |
136.088
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| CAS # |
617-94-7
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| PubChem CID |
12053
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| Appearance |
Colorless to off-white <36°C powder,>36°C liquid
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| Density |
1.0±0.1 g/cm3
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| Boiling Point |
202.0±0.0 °C at 760 mmHg
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| Melting Point |
36 °C
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| Flash Point |
87.8±0.0 °C
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| Vapour Pressure |
0.2±0.4 mmHg at 25°C
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| Index of Refraction |
1.518
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| LogP |
1.73
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
1
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| Rotatable Bond Count |
1
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| Heavy Atom Count |
10
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| Complexity |
101
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O([H])C(C([H])([H])[H])(C([H])([H])[H])C1C([H])=C([H])C([H])=C([H])C=1[H]
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| InChi Key |
BDCFWIDZNLCTMF-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H3
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| Chemical Name |
2-phenylpropan-2-ol
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| HS Tariff Code |
2934.99.9001
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| 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)
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| Solubility (In Vitro) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 7.3427 mL | 36.7134 mL | 73.4268 mL | |
| 5 mM | 1.4685 mL | 7.3427 mL | 14.6854 mL | |
| 10 mM | 0.7343 mL | 3.6713 mL | 7.3427 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.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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