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39265-95-7

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Basic Information
CAS No.: 39265-95-7
Name: Methyl 3,3-diacetylpropanoate
Article Data: 11
Molecular Structure:
Molecular Structure of 39265-95-7 (Methyl 3,3-diacetylpropanoate)
Formula: C8H12O4
Molecular Weight: 172.18
Synonyms: Methyl3,3-diacetylpropionate;Methyl 3-acetyl-4-oxopentanoate;
Density: 1.085 g/cm3
Melting Point: 41-43 °C
Boiling Point: 270.168 °C at 760 mmHg
Flash Point: 115.759 °C
PSA: 60.44000
LogP: 0.34370
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Specification

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: 60.44Å2; (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