2-Tetradecanone

The CAS register number of 2-Tetradecanone is 2345-27-9. It also can be called as Dodecylmethyl ketone and the systematic name about this chemical is tetradecan-2-one. The molecular formula about this chemical is C₁₄H₂₈O and the molecular weight is 212.37. This chemical is a synthetic perfumes and it can be used in deploy flavor.

Physical properties about 2-Tetradecanone are: (1)ACD/LogP: 5.69; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.69; (4)ACD/LogD (pH 7.4): 5.69; (5)ACD/BCF (pH 5.5): 12374.46; (6)ACD/BCF (pH 7.4): 12374.46; (7)ACD/KOC (pH 5.5): 29581.4; (8)ACD/KOC (pH 7.4): 29581.4; (9)#H bond acceptors: 1; (10)#Freely Rotating Bonds: 11; (11)Polar Surface Area: 17.07Ų; (12)Index of Refraction: 1.434; (13)Molar Refractivity: 66.93 cm³; (14)Molar Volume: 256.7 cm³; (15)Polarizability: 26.53x10^-24cm³; (16)Surface Tension: 28.6 dyne/cm; (17)Flash Point: 84.2 °C; (18)Enthalpy of Vaporization: 49.68 kJ/mol; (19)Boiling Point: 279 °C at 760 mmHg; (20)Vapour Pressure: 0.00698 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-(4-chloro-phenyl)-2-nitro-propan-1-one at heating. This reaction will need reagent conc. hydrochloric acid and solvent methanol. The reaction time is 2 hour(s). The yield is about 95%.

Uses of p-Chloropropiophenone: it can be used to produce 2,4-dioxohexadecanoic acid, ethyl ester with oxalic acid diethyl ester at temperature of 60 ℃. This reaction will need reagent metallic sodium and solvent ethanol with reaction time of 5 hours.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(CCCCCCCCCCCC)C
(2)InChI: InChI=1/C14H28O/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15/h3-13H2,1-2H3
(3)InChIKey: POQLVOYRGNFGRM-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C14H28O/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15/h3-13H2,1-2H3
(5)Std. InChIKey: POQLVOYRGNFGRM-UHFFFAOYSA-N