CAS: 623612-72-1
Formula: C12H17NO3
Molecular weight: 305.41
Compound purity: > 99.7%
Appearance: Powder
IUPAC: 1-(3,4-dimethoxyphenyl)-2-(pyrrolidin-1-yl)hexan-1-one

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3,4-dimethoxy-a-PHP is a new research compound that is similar to a-PHP. The IUPAC name for 3,4-dimethoxy-a-PHP is 1-(3,4-dimethoxyphenyl)-2-(pyrrolidin-1-yl)hexan-1-one. The chemical formula is C18H27NO3 with an exact mass of 305.20 and a molecular weight of 305.41.

Research on compound was conducted by ACD/Labs’, US Environmental Protection Agency’s EPISuite, and ChemAxon. Properties that were predicted by ACD/Labs showed 2 #H bond acceptors, 5 #Freely rotating bonds, index of refraction at 1.535 with a surface tension of 39.3±3.0 dyne/cm, a flash point of 127.3±12.5 °C and a boiling point of 362.4±25.0 °C at 760 mmHg.

Properties that were predicted by the US Environmental Protection Agency’s EPISuite showed the boiling point at 339.06, melting point at 108.90, and the vapor pressure estimations at 3.59E-005. The report also showed water solubility at 25 deg C (mg/L): 39.83. The removal in wastewater treatment was 53.91 percent for total removal, total biodegradation is 0.51 percent, total sludge adsorption is 53.40 percent, and to air 0.00.

Properties that were predicted by ChemAxon included a topology analysis, which showed an atom count of 41, bond count of 42, cyclomatic number of 2, chain atom count of 7, chain bond count of 8, asymmetric atom count of 1, and rotatable bond count of 5. Under geometry, the information provided showed deriding energy of 50.43 kcal/mol with a volume of 255.70 Å3, a minimal projection area of 50.98 Å2 and maximum at 75.89 Å2.

Chemical and physical properties of pyrovalerone include a heavy atom count of 18, topological polar surface area of 20.3, covalently bonded unit count of 1, feature 3D acceptor count of 1, feature 3D cation count of 1, feature 3D hydrophobe count of 1, feature 3D ring count of 2, and effective rotor count of 6.

3,4-dimethoxy-a-PHP is only intended for research purposes in a controlled laboratory for forensic or scientific study and is NOT intended for human consumption.

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