ACETOACETIC ACID N-AMYL ESTER

The Butanoic acid,3-oxo-,pentyl ester, with the CAS registry number of 6624-84-6, is also known as Pentyl acetoacetate. The molecular formula of this chemical is C₉H₁₆O₃ and its molecular weight is 172.22. What's more, its IUPAC name is Pentyl 3-oxobutanoate.

Physical properties about Butanoic acid,3-oxo-,pentyl ester are: (1)ACD/LogP: 2.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.31; (4)ACD/LogD (pH 7.4): 2.31; (5)ACD/BCF (pH 5.5): 33.55; (6)ACD/BCF (pH 7.4): 33.54; (7)ACD/KOC (pH 5.5): 430.24; (8)ACD/KOC (pH 7.4): 430.06; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.426; (14)Molar Refractivity: 45.54 cm³; (15)Molar Volume: 177.6 cm³; (16)Polarizability: 18.05×10^-24 cm³; (17)Surface Tension: 31.2 dyne/cm; (18)Density: 0.969 g/cm³; (19)Flash Point: 86 °C; (20)Enthalpy of Vaporization: 45.57 kJ/mol; (21)Boiling Point: 219.3 °C at 760 mmHg; (22)Vapour Pressure: 0.12 mmHg at 25 °C.

Preparation of Butanoic acid,3-oxo-,pentyl ester: this chemical is prepared by reaction of 2,2,6-Trimethyl-[1,3]dioxin-4-one with Pentan-1-ol in the condition of heating. This reaction needs solvent Toluene.

Uses of Butanoic acid,3-oxo-,pentyl ester: it is used to produce other chemicals. For example, it is used to produce 2,6-Dimethyl-4-(3-methyl-1H-pyrazol-4-yl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid dipentyl ester by heating. The reaction needs reagent 25percent aq. NH₃ and solvent Ethanol. The reaction time is 5 hours. The yield is about 41 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. During 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(CC(=O)OCCCCC)C
(2) InChI: InChI=1/C9H16O3/c1-3-4-5-6-12-9(11)7-8(2)10/h3-7H2,1-2H3
(3) InChIKey: IDZAUPYMMSSVHP-UHFFFAOYAL