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| CAS No.: | 7307-02-0 |
|---|---|
| Name: | heptane-2,4-dione |
| Article Data: | 40 |
| Molecular Structure: | |
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| Formula: | C7H12O2 |
| Molecular Weight: | 128.171 |
| Synonyms: | Butanoylacetone;Butyrylacetone; |
| EINECS: | 230-759-5 |
| Density: | 0.926 g/cm3 |
| Boiling Point: | 174 °C at 760 mmHg |
| Flash Point: | 63.4 °C |
| PSA: | 34.14000 |
| LogP: | 1.33470 |
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Specification
The 2, 4-Heptanedione, with the CAS registry number 7307-02-0, is also known as Butanoylacetone. Its EINECS registry number is 230-759-5. This chemical's molecular formula is C7H12O2 and molecular weight is 128.16898. What's more, its IUPAC name is Heptane-2, 4-dione.
Physical properties about 2, 4-Heptanedione are: (1)ACD/LogP: 1.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.4; (4)ACD/LogD (pH 7.4): 1.4; (5)ACD/BCF (pH 5.5): 6.84; (6)ACD/BCF (pH 7.4): 6.8; (7)ACD/KOC (pH 5.5): 137.88; (8)ACD/KOC (pH 7.4): 136.9; (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: 13.69×10-24 cm3; (17)Surface Tension: 28.9 dyne/cm; (18)Density: 0.926 g/cm3; (19)Flash Point: 63.4 °C; (20)Enthalpy of Vaporization: 41.03 kJ/mol; (21)Boiling Point: 174 °C at 760 mmHg; (22)Vapour Pressure: 1.23 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(C)CC(=O)CCC
(2) InChI: InChI=1/C7H12O2/c1-3-4-7(9)5-6(2)8/h3-5H2,1-2H3
(3) InChIKey: ILPNRWUGFSPGAA-UHFFFAOYAL