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CAS No.: | 29736-80-9 |
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Name: | Methyl 3,5-dioxohexanoate |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C7H10O4 |
Molecular Weight: | 158.154 |
Synonyms: | 3,5-Dioxohexanoic acid methyl ester;hexanoic acid, 3,5-dioxo-, methyl ester; |
Density: | 1.115 g/cm3 |
Boiling Point: | 221.6 °C at 760 mmHg |
Flash Point: | 89.8 °C |
PSA: | 60.44000 |
LogP: | 0.09770 |
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The Methyl 3,5-dioxohexanoate, with the CAS registry number 29736-80-9, is also called hexanoic acid, 3,5-dioxo-, methyl ester. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C7H10O4.
The characteristics of Methyl 3,5-dioxohexanoate are as followings: (1)ACD/LogP: 1.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.21; (4)ACD/LogD (pH 7.4): 1.17; (5)ACD/BCF (pH 5.5): 4.92; (6)ACD/BCF (pH 7.4): 4.41; (7)ACD/KOC (pH 5.5): 108.77; (8)ACD/KOC (pH 7.4): 97.68; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 60.44 Å2; (13)Index of Refraction: 1.425; (14)Molar Refractivity: 36.31 cm3; (15)Molar Volume: 141.8 cm3; (16)Polarizability: 14.39×10-24cm3; (17)Surface Tension: 35.2 dyne/cm; (18)Density: 1.115 g/cm3; (19)Flash Point: 89.8 °C; (20)Enthalpy of Vaporization: 45.81 kJ/mol; (21)Boiling Point: 221.6 °C at 760 mmHg; (22)Vapour Pressure: 0.106 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(CC(=O)C)CC(=O)OC
(2)InChI: InChI=1/C7H10O4/c1-5(8)3-6(9)4-7(10)11-2/h3-4H2,1-2H3
(3)InChIKey: JUKCTOHWTHYRPF-UHFFFAOYAX