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1703-51-1

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Basic Information
CAS No.: 1703-51-1
Name: 2,5-Heptanedione
Article Data: 4
Molecular Structure:
Molecular Structure of 1703-51-1 (2,5-Heptanedione)
Formula: C7H12O2
Molecular Weight: 128.171
Synonyms: 2,5-HEPTANEDIONE;Heptan-2,5-dione;heptane-2,5-dione
Density: 0.926 g/cm3
Boiling Point: 208.3 °C at 760 mmHg
Flash Point: 74.3 °C
PSA: 34.14000
LogP: 1.33470
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Specification

The 2,5-Heptanedione, with CAS registry number 1703-51-1, has the systematic name of heptane-2,5-dione. Besides this, it is also called 2,5-Heptanedione. Its molecular weight is 128.169. And the chemical formula of this chemical is C7H12O2.

Physical properties of 2,5-Heptanedione: (1)ACD/LogP: 0.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.26; (4)ACD/LogD (pH 7.4): 0.26; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 33.05; (8)ACD/KOC (pH 7.4): 33.05; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 34.14 Å2; (13)Index of Refraction: 1.413; (14)Molar Refractivity: 34.53 cm3; (15)Molar Volume: 138.3 cm3; (16)Polarizability: 13.69×10-24cm3; (17)Surface Tension: 28.9 dyne/cm; (18)Density: 0.926 g/cm3; (19)Flash Point: 74.3 °C; (20)Enthalpy of Vaporization: 44.45 kJ/mol; (21)Boiling Point: 208.3 °C at 760 mmHg; (22)Vapour Pressure: 0.216 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C)CCC(=O)CC
(2)InChI: InChI=1/C7H12O2/c1-3-7(9)5-4-6(2)8/h3-5H2,1-2H3
(3)InChIKey: HGRGPAAXHOTBAM-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C7H12O2/c1-3-7(9)5-4-6(2)8/h3-5H2,1-2H3
(5)Std. InChIKey: HGRGPAAXHOTBAM-UHFFFAOYSA-N