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3155-51-9

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Basic Information
CAS No.: 3155-51-9
Name: 7,8-dihydro-5,6-dehydrokawain
Article Data: 5
Molecular Structure:
Molecular Structure of 3155-51-9 (7,8-dihydro-5,6-dehydrokawain)
Formula: C14H14O3
Molecular Weight: 230.263
Synonyms: 2,4-Heptadienoicacid, 5-hydroxy-3-methoxy-7-phenyl-, d-lactone (6CI,7CI);2H-Pyran-2-one, 4-methoxy-6-phenethyl- (8CI);5,6-Dehydro-7,8-dihydrokavain;5,6-Didehydro-7,8-dihydrokawain;Kawain, 5,6-dehydro-7,8-dihydro-;
Density: 1.159 g/cm3
Melting Point: 98.5 °C
Boiling Point: 415.2 °C at 760 mmHg
Flash Point: 176.315 °C
PSA: 39.44000
LogP: 2.43360
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  • 2H-Pyran-2-one, 4-methoxy-6-(2-phenylethyl)-

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    2H-Pyran-2-one, 4-methoxy-6-(2-phenylethyl)-

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Specification

The 7,8-Dihydro-5,6-dehydrokawain, with the CAS registry number 3155-51-9, is also known as 2H-Pyran-2-one, 4-methoxy-6-phenethyl- (8CI). This chemical's molecular formula is C14H14O3 and molecular weight is 230.26. What's more, its systematic name is 4-Methoxy-6-(2-phenylethyl)-2H-pyran-2-one.

Physical properties of 7,8-Dihydro-5,6-dehydrokawain are: (1)ACD/LogP: 1.208; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.21; (4)ACD/LogD (pH 7.4): 1.21; (5)ACD/BCF (pH 5.5): 4.88; (6)ACD/BCF (pH 7.4): 4.88; (7)ACD/KOC (pH 5.5): 108.24; (8)ACD/KOC (pH 7.4): 108.24; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.565; (14)Molar Refractivity: 64.715 cm3; (15)Molar Volume: 198.595 cm3; (16)Polarizability: 25.655×10-24cm3; (17)Surface Tension: 42.9070014953613 dyne/cm; (18)Density: 1.159 g/cm3; (19)Flash Point: 176.315 °C; (20)Enthalpy of Vaporization: 66.825 kJ/mol; (21)Boiling Point: 415.2 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C/1O\C(=CC(\OC)=C\1)CCc2ccccc2
(2)Std. InChI: InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3
(3)Std. InChIKey: OVXOWIKMOIVICB-UHFFFAOYSA-N