Pentanoic acid,3-acetyl-4-oxo-, methyl ester (39265-95-7)

The CAS register number of Methyl 3,3-diacetylpropanoate is 39265-95-7. It also can be called as Pentanoic acid,3-acetyl-4-oxo-, methyl ester and the systematic name about this chemical is methyl 3-acetyl-4-oxopentanoate. The molecular formula about this chemical is C₈H₁₂O₄ and the molecular weight is 172.18.

Physical properties about Methyl 3,3-diacetylpropanoate are: (1)ACD/LogP: 0.49; (2)ACD/LogD (pH 5.5): 1; (3)ACD/LogD (pH 7.4): 1; (4)ACD/BCF (pH 5.5): 2; (5)ACD/BCF (pH 7.4): 2; (6)ACD/KOC (pH 5.5): 64; (7)ACD/KOC (pH 7.4): 63; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 60.44Ų; (11)Index of Refraction: 1.429; (12)Molar Refractivity: 40.905 cm³; (13)Molar Volume: 158.688 cm³; (14)Polarizability: 16.216x10^-24cm³; (15)Surface Tension: 33.818 dyne/cm; (16)Enthalpy of Vaporization: 50.833 kJ/mol; (17)Boiling Point: 270.168 °C at 760 mmHg; (18)Vapour Pressure: 0.007 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C(C(=O)C)CC(=O)OC)C
(2)InChI: InChI=1/C8H12O4/c1-5(9)7(6(2)10)4-8(11)12-3/h7H,4H2,1-3H3
(3)InChIKey: ROMFKYHOMHRLEL-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C8H12O4/c1-5(9)7(6(2)10)4-8(11)12-3/h7H,4H2,1-3H3
(5)Std. InChIKey: ROMFKYHOMHRLEL-UHFFFAOYSA-N