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CAS 114099-96-6 chemical formula,CAS 114099-96-6 MSDS,CAS 114099-96-6 chemical properties

CAS Number 114099-96-6
chem name Fraision butyrate
formula C10H14O4
synonyms Fraision butyrate;2,5-Dimethyl-4-butyroxy-3(2H)-furanone;

CAS Number 114099-96-6 properties (MSDS)


The systematic name of Fraision butyrate is 2,5-dimethyl-4-oxo-4,5-dihydrofuran-3-yl butanoate. With the CAS registry number 114099-96-6, it is also named as 2,5-Dimethyl-4-butyroxy-3(2H)-furanone. In addition, its molecular formula is C10H14O4 and its molecular weight is 198.22. Besides, this chemical is colorless or light yellow transparent liquid which is important raw material of fruit essence.

The other characteristics of Fraision butyrate can be summarized as: (1)FEMA: 3970; (2)ACD/LogP: 1.87; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 1.87; (5)ACD/LogD (pH 7.4): 1.87; (6)ACD/BCF (pH 5.5): 15.48; (7)ACD/BCF (pH 7.4): 15.48; (8)ACD/KOC (pH 5.5): 247.34; (9)ACD/KOC (pH 7.4): 247.34; (10)#H bond acceptors: 4; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 4; (13)Polar Surface Area: 52.6 Å2; (14)Index of Refraction: 1.474; (15)Molar Refractivity: 49.44 cm3; (16)Molar Volume: 175.7 cm3; (17)Polarizability: 19.6×10-24cm3; (18)Surface Tension: 35.8 dyne/cm; (19)Density: 1.12 g/cm3; (20)Flash Point: 123.3 °C; (21)Enthalpy of Vaporization: 52.59 kJ/mol; (22)Boiling Point: 286.8 °C at 760 mmHg; (23)Vapour Pressure: 0.00258 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(2)InChI: InChI=1/C10H14O4/c1-4-5-8(11)14-10-7(3)13-6(2)9(10)12/h6H,4-5H2,1-3H3