Heptanedial

The Heptanedial, with the CAS registry number of 53185-69-6, is also known as Pimelic dialdehyde. Its EINECS registry number is 258-421-2. This chemical's molecular formula is C₇H₁₂O₂ and molecular weight is 128.16898. What's more, its IUPAC name is Heptanedial.

Physical properties about the Heptanedial are: (1)ACD/LogP: 0.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.53; (4)ACD/LogD (pH 7.4): 0.53; (5)ACD/BCF (pH 5.5): 1.48; (6)ACD/BCF (pH 7.4): 1.48; (7)ACD/KOC (pH 5.5): 46.02; (8)ACD/KOC (pH 7.4): 46.02; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 34.14 Å²; (13)Index of Refraction: 1.416; (14)Molar Refractivity: 34.85 cm³; (15)Molar Volume: 138.7 cm³; (16)Surface Tension: 31.4 dyne/cm; (17)Density: 0.923 g/cm³; (18)Flash Point: 72.7 °C; (19)Enthalpy of Vaporization: 44.07 kJ/mol; (20)Boiling Point: 204.5 °C at 760 mmHg; (21)Vapour Pressure: 0.263 mmHg at 25 °C.

Preparation: this chemical is prepared by Heptane-1,7-diol. The reaction needs reagent DMSO and solvent CH₂Cl₂. The reaction time is 30 min with reaction temperature of -60 °C.

Uses: it is used to produce other chemicals. For example, it is used to produce 1,9-Difluoro-1,1,9,9-tetranitrononane-2,8-diol. This reaction needs reagent NaOH. The reaction time is 0.5 h with reaction temperature of -3 - 3 °C. The yield is about 48 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=CCCCCCC=O
(2) InChI: InChI=1/C7H12O2/c8-6-4-2-1-3-5-7-9/h6-7H,1-5H2
(3) InChIKey: OOLBRPUFHUSCOS-UHFFFAOYAX