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105-45-3

Basic Information
CAS No.: 105-45-3
Name: Butanoic acid, 3-oxo-,methyl ester
Molecular Structure:
Molecular Structure of 105-45-3 (Butanoic acid, 3-oxo-,methyl ester)
Formula: C5H8O3
Molecular Weight: 116.12
Synonyms: Acetoaceticacid, methyl ester (6CI,8CI);3-Oxobutanoic acid methyl ester;3-Oxobutyricacid methyl ester;Acetoacetate methyl ester;Methyl 3-oxobutanoate;Methyl3-oxobutyrate;Methyl acetylacetate;
EINECS: 203-299-8
Density: 1.039 g/cm3
Melting Point: -80 °C
Boiling Point: 169.4 °C at 760 mmHg
Flash Point: 61.6 °C
Solubility: 460 g/L in water at 20 °C
Appearance: Colorless transparent liquid
Hazard Symbols: IrritantXi
Risk Codes: 36
Safety: 26
Transport Information:
PSA: 43.37000
LogP: 0.13850
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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The Butanoic acid, 3-oxo-,methyl ester, with CAS registry number of 105-45-3, is also known as 3-Oxobutanoic acid methyl ester. Its EINECS registry number is 203-299-8. In addition, the formula is C5H8O3 and the molecular weight is 116.12. What's more, its systematic name is Methyl 3-oxobutanoate. Its classification code is Skin / Eye Irritant. This chemical is a colorless transparent liquid and should be stored in a cool, ventilated place away from fire and heat. It is used as a mixed solvent of cellulose acetate. It is also used as an intermediate for pesticides, pharmaceuticals and organic synthesis.

Physical properties about Butanoic acid, 3-oxo-,methyl ester are: (1)ACD/LogP: 0.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.18; (4)ACD/LogD (pH 7.4): 0.18; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 30.03; (8)ACD/KOC (pH 7.4): 30.01; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.399; (14)Molar Refractivity: 27.01 cm3; (15)Molar Volume: 111.6 cm3; (16)Polarizability: 10.71×10-24cm3; (17)Surface Tension: 29.7 dyne/cm; (18)Density: 1.039 g/cm3; (19)Flash Point: 61.6 °C; (20)Enthalpy of Vaporization: 40.58 kJ/mol; (21)Boiling Point: 169.4 °C at 760 mmHg; (22)Vapour Pressure: 1.54 mmHg at 25°C.

Preparation of Methyl acetylacetate: it is prepared by reaction of diketene with methanol. The reaction mixture is esterificated with catalyst of concentrated sulfuric acid. Then product is obtained by crude distillation and distillation. Besides, diketene is derived from cleavage of acetic acid.

C4H4O2 + CH3OH → C5H8O3

Uses of Butanoic acid, 3-oxo-,methyl ester: it can be used to produce 2-acetyl-5-(3-methoxy-phenyl)-pentanoic acid methyl ester by heating. It will need reagent K2CO3 and solvent acetone. The yield is about 67%.

Butanoic acid, 3-oxo-,methyl ester can be used to produce 2-acetyl-5-(3-methoxy-phenyl)-pentanoic acid methyl ester by heating

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)CC(=O)OC
(2)InChI: InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3
(3)InChIKey: WRQNANDWMGAFTP-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 3228mg/kg (3228mg/kg)   Journal of Industrial Hygiene and Toxicology. Vol. 30, Pg. 63, 1948.