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547-63-7

Basic Information
CAS No.: 547-63-7
Name: Propanoic acid,2-methyl-, methyl ester
Article Data: 135
Cas Database
Molecular Structure:
Molecular Structure of 547-63-7 (Propanoic acid,2-methyl-, methyl ester)
Formula: C5H10O2
Molecular Weight: 102.133
Synonyms: Isobutyricacid, methyl ester (6CI,8CI);2-Methylpropanoic acid methyl ester;Methyl2,2-dimethylacetate;Methyl 2-methylpropanoate;Methyl 2-methylpropionate;Methyl isobutyrate;NSC 126780;
EINECS: 208-929-5
Density: 0.888 g/cm3
Melting Point: -85--84 °C
Boiling Point: 93 °C at 760 mmHg
Flash Point: 4.4 °C
Solubility: Slightly soluble in water
Appearance: clear colourless liquid
Hazard Symbols: FlammableF, IrritantXi
Risk Codes: 11-36/37/38
Safety: 16-37/39-26
Transport Information: UN 1237
PSA: 26.30000
LogP: 0.81540
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    Specifications CAS No.: 547-63-7 Other Names: Isobutyric acid methyl ester MF: C5H10O2 EINECS No.: 208-929-5

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The IUPAC name of Methyl isobutyrate is methyl 2-methylpropanoate. With the CAS registry number 547-63-7 and EINECS 208-929-5, it is also named as Isobutyric acid, methyl ester. The product's categories are Alphabetical Listings; Flavors and Fragrances; C2 to C5; Carbonyl Compounds; Esters. It is clear colourless liquid which is flammable by fire, heat and oxidants. When heated to decomposition it emits acrid smoke and irritating fumes. So the storage environment should be well-ventilated, low-temperature and dry. Keep Methyl isobutyrate separate from oxidants and acids.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.06; (4)ACD/LogD (pH 7.4): 1.06; (5)ACD/BCF (pH 5.5): 3.74; (6)ACD/BCF (pH 7.4): 3.74; (7)ACD/KOC (pH 5.5): 89.4; (8)ACD/KOC (pH 7.4): 89.4; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.385; (14)Molar Refractivity: 26.94 cm3; (15)Molar Volume: 114.9 cm3; (16)Surface Tension: 23.5 dyne/cm; (17)Enthalpy of Vaporization: 33.28 kJ/mol; (18)Vapour Pressure: 50.4 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 102.06808; (21)MonoIsotopic Mass: 102.06808; (22)Topological Polar Surface Area: 26.3; (23)Heavy Atom Count: 7; (24)Complexit: 66.5.

Preparation and Uses of Methyl isobutyrate: It can be obtained by the esterification of methanol and isobutyric acid. It is used as solvent, chromatography standard material and organic synthesis intermediate. It also can react with tert-butyl-lithium to get 3-isopropyl-2,2,4,4-tetramethyl-pentan-3-ol. This reaction needs solvents pentane and hexane at temperature of 0 °C. The reaction time is 3 hours. The yield is 90%.

When you are using this chemical, please be cautious about it as the following:
It is highly flammable, so people should keep it away from sources of ignition. It is also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable gloves and eye/face protection.

People can use the following data to convert to the molecule structure. 
1. SMILES:O=C(OC)C(C)C
2. InChI:InChI=1/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H3
3. InChIKey:BHIWKHZACMWKOJ-UHFFFAOYAO

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LC50 inhalation 25500mg/m3/2H (25500mg/m3)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 84, 1982.