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3-(Benzyloxy)-2-methyl-4H-pyran-4-one

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Name

3-(Benzyloxy)-2-methyl-4H-pyran-4-one

EINECS N/A
CAS No. 61049-69-2 Density 1.18 g/cm3
PSA 39.44000 LogP 2.52720
Solubility N/A Melting Point 56-57 °C
Formula C13H12O3 Boiling Point 410.9 °C at 760 mmHg
Molecular Weight 216.236 Flash Point 194 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 61049-69-2 (3-(Benzyloxy)-2-methyl-4H-pyran-4-one) Hazard Symbols N/A
Synonyms

4H-pyran-4-one, 2-methyl-3-(phenylmethoxy)-;

Article Data 95

3-(Benzyloxy)-2-methyl-4H-pyran-4-one Specification

The 3-(Benzyloxy)-2-methyl-4H-pyran-4-one with the cas number 61049-69-2 is also called 4H-pyran-4-one, 2-methyl-3-(phenylmethoxy)-. Its molecular formula is C13H12O3. The product category of this chemical is Pyrans, Piperidines & Piperazines. This chemical is a kind of organics. It should be stored in dry and cool environment.

The properties of the chemical are: (1)ACD/LogP: 2.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.12; (4)ACD/LogD (pH 7.4): 2.12; (5)ACD/BCF (pH 5.5): 23.94; (6)ACD/BCF (pH 7.4): 23.94; (7)ACD/KOC (pH 5.5): 337.92; (8)ACD/KOC (pH 7.4): 337.92; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53Å2; (13)Index of Refraction: 1.573; (14)Molar Refractivity: 60.08 cm3; (15)Molar Volume: 182.2 cm3; (16)Polarizability: 23.81×10-24cm3; (17)Surface Tension: 43.5 dyne/cm; (18)Enthalpy of Vaporization: 66.33 kJ/mol; (19)Vapour Pressure: 5.82×10-7 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C\2C(/OCc1ccccc1)=C(\O/C=C/2)C
(2)InChI: InChI=1/C13H12O3/c1-10-13(12(14)7-8-15-10)16-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
(3)InChIKey: LQDVCPYRCOKNMV-UHFFFAOYAC

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