CAS No.13562-76-0,ACETOACETIC ACID SEC-BUTYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	13562-76-0
Name:	ACETOACETIC ACID SEC-BUTYL ESTER
Article Data:	12

Formula:	C₈H₁₄O₃
Molecular Weight:	158.19
Synonyms:	Acetoaceticacid, sec-butyl ester (7CI,8CI);sec-Butyl acetoacetate;
Density:	0.979g/cm³
Boiling Point:	199.4 °C at 760 mmHg
Flash Point:	75.7 °C
PSA:	43.37000
LogP:	1.30720

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Specification

The Butanoic acid, 3-oxo-,1-methylpropyl ester, with CAS registry number 13562-76-0, has the systematic name of butan-2-yl 3-oxobutanoate. Besides this, it is also called Acetoacetic acid sec-butyl ester. And the chemical formula of this chemical is C₈H₁₄O₃.

Physical properties of Butanoic acid, 3-oxo-,1-methylpropyl ester: (1)ACD/LogP: 1.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.59; (4)ACD/LogD (pH 7.4): 1.59; (5)ACD/BCF (pH 5.5): 9.6; (6)ACD/BCF (pH 7.4): 9.59; (7)ACD/KOC (pH 5.5): 175.63; (8)ACD/KOC (pH 7.4): 175.52; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.419; (14)Molar Refractivity: 40.87 cm³; (15)Molar Volume: 161.5 cm³; (16)Polarizability: 16.2×10^-24cm³; (17)Surface Tension: 29.8 dyne/cm; (18)Density: 0.979 g/cm³; (19)Flash Point: 75.7 °C; (20)Enthalpy of Vaporization: 43.56 kJ/mol; (21)Boiling Point: 199.4 °C at 760 mmHg; (22)Vapour Pressure: 0.342 mmHg at 25°C.

Preparation: this chemical can be prepared by butan-2-ol and 6-methyl-[1,3]oxazine-2,4-dione. This reaction will need reagent triethylamine.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(CC(=O)OC(CC)C)C
(2)InChI: InChI=1/C8H14O3/c1-4-7(3)11-8(10)5-6(2)9/h7H,4-5H2,1-3H3
(3)InChIKey: QSTNBMLCULGCQE-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C8H14O3/c1-4-7(3)11-8(10)5-6(2)9/h7H,4-5H2,1-3H3
(5)Std. InChIKey: QSTNBMLCULGCQE-UHFFFAOYSA-N