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7251-96-9

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Basic Information
CAS No.: 7251-96-9
Name: ethyl 2,4-dimethyl-3-oxopentanoate
Article Data: 9
Molecular Structure:
Molecular Structure of 7251-96-9 (ethyl 2,4-dimethyl-3-oxopentanoate)
Formula: C9H16O3
Molecular Weight: 172.22
Synonyms: Valeric acid, 2,4-dimethyl-3-oxo-, ethyl ester (8CI);2,4-Dimethyl-3-oxopentanoic acid ethyl ester;NSC 15764;Ethyl 2,4-dimethyl-3-oxopentanoate;
Density: 0.965 g/cm3
Boiling Point: 207.1 °C at 760 mmHg
Flash Point: 78.9 °C
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Specification

The Pentanoic acid, 2,4-dimethyl-3-oxo-, ethyl ester, with the CAS registry number 7251-96-9, is also known as 2,4-Dimethyl-3-oxopentanoic acid ethyl ester. This chemical's molecular formula is C9H16O3 and molecular weight is 172.22. What's more, its systematic name is Ethyl 2,4-dimethyl-3-oxopentanoate.

Physical properties of Pentanoic acid, 2,4-dimethyl-3-oxo-, ethyl ester are: (1)ACD/LogP: 1.94; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 43.37 Å2; (7)Index of Refraction: 1.423; (8)Molar Refractivity: 45.46 cm3; (9)Molar Volume: 178.4 cm3; (10)Polarizability: 18.02×10-24 cm3; (11)Surface Tension: 29.1 dyne/cm; (12)Density: 0.965 g/cm3; (13)Flash Point: 78.9 °C; (14)Enthalpy of Vaporization: 44.34 kJ/mol; (15)Boiling Point: 207.1 °C at 760 mmHg; (16)Vapour Pressure: 0.229 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C(C(=O)OCC)C)C(C)C
(2)InChI: InChI=1/C9H16O3/c1-5-12-9(11)7(4)8(10)6(2)3/h6-7H,5H2,1-4H3
(3)InChIKey: JALTUNPRESCIAG-UHFFFAOYSA-N