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Name
[(4-methoxyphenyl)methyl] hydrogen [4-[(tetrahydro-2H-pyran-2-yl)oxy]phenyl]malonate
- EINECS 274-722-1
- CAS No. 70653-29-1
- Article Data1
- CAS DataBase
- Density 1.265 g/cm3
- Solubility
- Melting Point
- Formula C22H24O7
- Boiling Point 583.7 °C at 760 mmHg
- Molecular Weight 400.428
- Flash Point 202.1 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms [(4-methoxyphenyl)methyl] hydrogen [4-[(tetrahydro-2H-pyran-2-yl)oxy]phenyl]malonate;2-[4-(Tetrahydro-2H-pyran-2-yloxy)phenyl]malonic acid hydrogen 1-(4-methoxybenzyl) ester;2-[p-(Tetrahydro-2H-pyran-2-yloxy)phenyl]malonic acid hydrogen 1-(4-methoxybenzyl) ester;3-(4-Methoxybenzyloxy)-3-oxo-2-(4-(tetrahydro-2H-pyran-2-yloxy)phenyl)propanoic acid
- PSA 91.29000
- LogP 3.51220
((4-Methoxyphenyl)methyl) hydrogen (4-((tetrahydro-2H-pyran-2-yl)oxy)phenyl)malonate Specification
This chemical is called ((4-Methoxyphenyl)methyl) hydrogen (4-((tetrahydro-2H-pyran-2-yl)oxy)phenyl)malonate, and its systematic name is 3-[(4-methoxybenzyl)oxy]-3-oxo-2-[4-(tetrahydro-2H-pyran-2-yloxy)phenyl]propanoic acid. With the molecular formula of C22H24O7, its molecular weight is 400.42. The CAS registry number of this chemical is 70653-29-1.
Other characteristics of the ((4-Methoxyphenyl)methyl) hydrogen (4-((tetrahydro-2H-pyran-2-yl)oxy)phenyl)malonate, and its systematic name is 3-[(4-methoxybenzyl)oxy]-3-oxo-2-[4-(tetrahydro-2H-pyran-2-yloxy)phenyl]propanoic acid can be summarised as followings: (1)ACD/LogP: 3.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.96; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 5.95; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 7; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 9; (11)Polar Surface Area: 91.29 Å2; (12)Index of Refraction: 1.573; (13)Molar Refractivity: 104.28 cm3; (14)Molar Volume: 316.3 cm3; (15)Polarizability: 41.34×10-24cm3; (16)Surface Tension: 51.1 dyne/cm; (17)Density: 1.265 g/cm3; (18)Flash Point: 202.1 °C; (19)Enthalpy of Vaporization: 91.76 kJ/mol; (20)Boiling Point: 583.7 °C at 760 mmHg; (21)Vapour Pressure: 1.81E-14 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: COc1ccc(cc1)COC(=O)C(C(O)=O)c2ccc(cc2)OC3CCCCO3
2.InChI: InChI=1/C22H24O7/c1-26-17-9-5-15(6-10-17)14-28-22(25)20(21(23)24)16-7-11-18(12-8-16)29-19-4-2-3-13-27-19/h5-12,19-20H,2-4,13-14H2,1H3,(H,23,24
3.InChIKey: WSXXVZZKAKUJEO-UHFFFAOYAD
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