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| CAS No.: | 5577-44-6 |
|---|---|
| Name: | 2,4-Octadienal |
| Molecular Structure: | |
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| Formula: | C8H12O |
| Molecular Weight: | 124.183 |
| Synonyms: | (E,E)-2,4-Octadien-1-al;2,4-octadienal, (2E,4E)-;2,4-Octadienal, (E,E)-;trans,trans-2,4-Octadienal; |
| EINECS: | 250-147-1 |
| Density: | 0.855 g/cm3 |
| Boiling Point: | 198.2 °C at 760 mmHg |
| Flash Point: | 83 °C |
| Appearance: | Yellow Solid |
| Hazard Symbols: | Xi |
| Risk Codes: | 38 |
| PSA: | 17.07000 |
| LogP: | 2.09780 |
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Specification
The 2,4-Octadienal, with the CAS registry number 5577-44-6, has the systematic name and IUPAC name of (2E,4E)-octa-2,4-dienal. It belongs to the following product categories: Alphabetical Listings; Flavors and Fragrances; O-P. And the molecular formula of the chemical is C8H12O.
The characteristics of 2,4-Octadienal are as followings: (1)ACD/LogP: 2.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.12; (4)ACD/LogD (pH 7.4): 2.12; (5)ACD/BCF (pH 5.5): 24.06; (6)ACD/BCF (pH 7.4): 24.06; (7)ACD/KOC (pH 5.5): 339.15; (8)ACD/KOC (pH 7.4): 339.15; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.455; (14)Molar Refractivity: 39.41 cm3; (15)Molar Volume: 145.1 cm3; (16)Polarizability: 15.62×10-24cm3; (17)Surface Tension: 27.9 dyne/cm; (18)Density: 0.855 g/cm3; (19)Flash Point: 83 °C; (20)Enthalpy of Vaporization: 43.44 kJ/mol; (21)Boiling Point: 198.2 °C at 760 mmHg; (22)Vapour Pressure: 0.364 mmHg at 25°C.
Uses of 2,4-Octadienal: It can be used to produce octa-2,4-dien-1-ol. This reaction will need reagent potassium borohydride, and the yield is about 60%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C\C=C\C=C\CCC
(2)InChI: InChI=1/C8H12O/c1-2-3-4-5-6-7-8-9/h4-8H,2-3H2,1H3/b5-4+,7-6+
(3)InChIKey: DVVATNQISMINCX-YTXTXJHMBJ