Name: ACETOACETIC ACID N-HEPTYL ESTER
SKU: 42598-96-9

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Basic Information

Molecular Structure:
CAS No.:	42598-96-9
Name:	ACETOACETIC ACID N-HEPTYL ESTER
Article Data:	6

Formula:	C₁₁H₂₀O₃
Molecular Weight:	200.278
Synonyms:	Acetoaceticacidheptylester;Heptyl 3-oxobutanoate;
EINECS:	255-906-0
Density:	0.95 g/cm³
Boiling Point:	245.8 °C at 760 mmHg
Flash Point:	98.5 °C
PSA:	43.37000
LogP:	2.47910

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Specification

The Butanoic acid,3-oxo-,heptyl ester, with the CAS registry number of 42598-96-9, is also known as Acetoaceticacidheptylester. Its EINECS registry number is 255-906-0. The molecular formula of this chemical is C₁₁H₂₀O₃ and its molecular weight is 200.27. What's more, its IUPAC name is Heptyl 3-oxobutanoate. In addition, it must be tightly closed in a dry, cool place.

Physical properties about Butanoic acid,3-oxo-,heptyl ester are: (1)ACD/LogP: 3.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.37; (4)ACD/LogD (pH 7.4): 3.37; (5)ACD/BCF (pH 5.5): 215.45; (6)ACD/BCF (pH 7.4): 215.35; (7)ACD/KOC (pH 5.5): 1628.63; (8)ACD/KOC (pH 7.4): 1627.85; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.433; (14)Molar Refractivity: 54.81 cm³; (15)Molar Volume: 210.7 cm³; (16)Polarizability: 21.73×10^-24 cm³; (17)Surface Tension: 31.5 dyne/cm; (18)Density: 0.95 g/cm³; (19)Flash Point: 98.5 °C; (20)Enthalpy of Vaporization: 48.29 kJ/mol; (21)Boiling Point: 245.8 °C at 760 mmHg; (22)Vapour Pressure: 0.0282 mmHg at 25 °C.

Preparation of Butanoic acid,3-oxo-,heptyl ester: this chemical is prepared by reaction of 2,2,6-Trimethyl-[1,3]dioxin-4-one with Heptan-1-ol. The reaction time is 30 minutes with reaction temperature of 150 °C. The yield is about 83 %.

The Butanoic acid,3-oxo-,heptyl ester can be obtained by 2,2,6-Trimethyl-[1,3]dioxin-4-one and Heptan-1-ol.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(C)CC(=O)OCCCCCCC
(2) InChI: InChI=1/C11H20O3/c1-3-4-5-6-7-8-14-11(13)9-10(2)12/h3-9H2,1-2H3
(3) InChIKey: YAVJSVDUZGIQPQ-UHFFFAOYAX