Name: 2-oxobutyl acetate
SKU: 1575-57-1

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Basic Information

Molecular Structure:
CAS No.:	1575-57-1
Name:	2-oxobutyl acetate
Article Data:	4

Formula:	C₆H₁₀O₃
Molecular Weight:	130.144
Synonyms:	1-Hydroxy-2-butanoneacetate;
Density:	1.015 g/cm³
Boiling Point:	171 °C at 760 mmHg
Flash Point:	61.2 °C
PSA:	43.37000
LogP:	0.52860

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Specification

The 1-Acetoxy-2-butanone, with the CAS registry number of 1575-57-1, is also known as 1-Hydroxy-2-butanoneacetate. This chemical's molecular formula is C₆H₁₀O₃ and molecular weight is 130.14. What's more, both its systematic name and IUPAC name are the same which is called 2-Oxobutyl acetate.

Physical properties about the 1-Acetoxy-2-butanone are: (1)ACD/LogP: 0.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.86; (4)ACD/LogD (pH 7.4): 0.86; (5)ACD/BCF (pH 5.5): 2.67; (6)ACD/BCF (pH 7.4): 2.67; (7)ACD/KOC (pH 5.5): 70.33; (8)ACD/KOC (pH 7.4): 70.33; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.408; (14)Molar Refractivity: 31.65 cm³; (15)Molar Volume: 128.1 cm³; (16)Surface Tension: 30.2 dyne/cm; (17)Density: 1.015 g/cm³; (18)Flash Point: 61.2 °C; (19)Enthalpy of Vaporization: 40.74 kJ/mol; (20)Boiling Point: 171 °C at 760 mmHg; (21)Vapour Pressure: 1.43 mmHg at 25 °C.

Preparation: this chemical is prepared by reaction of Butan-2-one with Dimethyldioxirane. The reaction needs solvent Acetone. The yield is about 73 %.

You can still convert the following datas into molecular structure:
(1) SMILES:O=C(CC)COC(=O)C
(2) InChI:InChI=1/C6H10O3/c1-3-6(8)4-9-5(2)7/h3-4H2,1-2H3
(3) InChIKey:LHGWJCBYBIICPP-UHFFFAOYAQ

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	320mg/kg (320mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#01999,