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81674-79-5

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Basic Information
CAS No.: 81674-79-5
Name: Guaimesal
Article Data: 2
Molecular Structure:
Molecular Structure of 81674-79-5 (Guaimesal)
Formula: C16H14O5
Molecular Weight: 286.284
Synonyms: Guaimesal;MR 693;
Density: 1.262 g/cm3
Boiling Point: 454.7 °C at 760 mmHg
Flash Point: 203.5 °C
PSA: 53.99000
LogP: 2.99710
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Specification

The CAS register number of Guaimesal is 81674-79-5. It also can be called as 2-(2-Methoxyphenoxy)-2-methyl-4H-1,3-benzodioxin-4-one and the IUPAC name about this chemical is 2-(2-methoxyphenoxy)-2-methyl-1,3-benzodioxin-4-one. The molecular formula about this chemical is C16H14O5 and the molecular weight is 286.28.

Physical properties about Guaimesal are: (1)ACD/LogP: 2.30; (2)ACD/LogD (pH 5.5): 2.3; (3)ACD/LogD (pH 7.4): 2.3; (4)ACD/BCF (pH 5.5): 33.13; (5)ACD/BCF (pH 7.4): 33.13; (6)ACD/KOC (pH 5.5): 426.4; (7)ACD/KOC (pH 7.4): 426.4; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 53.99Å2; (11)Index of Refraction: 1.573; (12)Molar Refractivity: 74.74 cm3; (13)Molar Volume: 226.7 cm3; (14)Polarizability: 29.63x10-24cm3; (15)Surface Tension: 45 dyne/cm; (16)Enthalpy of Vaporization: 71.43 kJ/mol; (17)Boiling Point: 454.7 °C at 760 mmHg; (18)Vapour Pressure: 1.86E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C3OC(Oc1ccccc1OC)(Oc2ccccc23)C
(2)InChI: InChI=1/C16H14O5/c1-16(20-14-10-6-5-9-13(14)18-2)19-12-8-4-3-7-11(12)15(17)21-16/h3-10H,1-2H3
(3)InChIKey: PSVDIHULUCLEJE-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C16H14O5/c1-16(20-14-10-6-5-9-13(14)18-2)19-12-8-4-3-7-11(12)15(17)21-16/h3-10H,1-2H3
(5)Std. InChIKey: PSVDIHULUCLEJE-UHFFFAOYSA-N