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| CAS No.: | 623-42-7 |
|---|---|
| Name: | Methyl butyrate |
| Molecular Structure: | |
|
|
|
| Formula: | C5H10O2 |
| Molecular Weight: | 102.133 |
| Synonyms: | Butyric acid, methyl ester (6CI,8CI);3-Methylpropanoic acid methyl ester;Methyl butanoate;Methyln-butyrate;NSC 9380; |
| EINECS: | 210-792-1 |
| Density: | 0.891 g/cm3 |
| Melting Point: | -85--84°C |
| Boiling Point: | 104.2 °C at 760 mmHg |
| Flash Point: | 11.7 °C |
| Solubility: | Slightly soluble in water. |
| Appearance: | colourless liquid |
| Hazard Symbols: |
 F,  Xn,  Xi
|
| Risk Codes: | 20-36/37/38-11 |
| Safety: | 16-26-36 |
| Transport Information: | UN 1237 3/PG 2 |
| PSA: | 26.30000 |
| LogP: | 0.95950 |
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- 623-43-8, 4358-59-2, 18707-60-3, 130981-57-6
methyl crotonate
- 623-42-7
butanoic acid methyl ester
| Conditions | Yield |
|---|---|
| With hydrogen In methanol at 80℃; under 37503.8 Torr; for 3h; Catalytic behavior; Reagent/catalyst; Temperature; Autoclave; | 100% |
| With 6C53H32O8(4-)*13Zr(4+)*18O(2-)*8Co(2+)*8H(1-); hydrogen In tetrahydrofuran at 20℃; under 30003 Torr; for 36h; Catalytic behavior; | 99% |
| With 6C53H32O8(4-)*13Zr(4+)*18O(2-)*8Co(2+)*8Cl(1-); hydrogen; sodium triethylborohydride In tetrahydrofuran at 23℃; under 30003 Torr; for 36h; Catalytic behavior; | 99% |
| Conditions | Yield |
|---|---|
| With N,N,N,N,N,N-hexamethylphosphoric triamide; methylcopper; diisobutylaluminium hydride In tetrahydrofuran; diethyl ether; hexane at -50℃; for 0.5h; | 100% |
| With hydrogen; Rhodium chloride tri(triphenylphosphine-meta-trisulfonate) In water for 16h; Ambient temperature; | 95% |
| With hydrogen; Pd(II) complex containing tridentate hydrazonic ligands In methanol at 40℃; for 24h; Hydrogenation; | 35% |
| With hydrogen; montmorillonite-(bipyridine)x In benzene at 75℃; under 31028.9 Torr; for 45h; | 91 % Spectr. |
| With hydrogen In methanol at 80℃; under 37503.8 Torr; for 20h; Autoclave; |
| Conditions | Yield |
|---|---|
| With C61H98ClN3P2Ru In dichloromethane-d2 at 50℃; under 3040.2 Torr; for 4h; Reagent/catalyst; Time; | 100% |
| Conditions | Yield |
|---|---|
| With aluminum(III) sulphate octadecahydrate at 110℃; for 0.166667h; Sealed tube; Microwave irradiation; | 99.7% |
| With NiO/SiO2 at 360℃; Reagent/catalyst; | 97.98% |
| With 1-methyl-3-(4-sulfobutyl)-1H-imidazol-3-ium hydrogensulfate at 80℃; for 2h; | 96% |
| Conditions | Yield |
|---|---|
| With strontium hydroxide; dihexyl ether at 60℃; Reagent/catalyst; Concentration; Time; | 98% |
| With carbon-based sulfonated solid acid prepared at 150 °C at 80℃; for 8h; Catalytic behavior; Kinetics; Reagent/catalyst; | 97.2% |
| With Et3N-grafted carbon nanotubes at 60℃; for 8h; Inert atmosphere; |
| Conditions | Yield |
|---|---|
| With triethylamine at 160℃; for 5h; Autoclave; Green chemistry; | 97% |
| With diiron nonacarbonyl at 180℃; for 1h; Sealed tube; |
| Conditions | Yield |
|---|---|
| With bis(acetylacetonato)palladium(II); 1,1’-ferrocenediyl-bis(tert-butyl(pyridin-2-yl)phosphine); toluene-4-sulfonic acid at 23℃; for 0.166667h; Catalytic behavior; Temperature; Autoclave; Inert atmosphere; | 95% |
| With dodecacarbonyl-triangulo-triruthenium at 180℃; for 5h; Product distribution; solvents, water concentration, and added salts of group I-III, VI, or VIII dependence; |
- 24406-16-4
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acrylic acid methyl ester
- 623-42-7
butanoic acid methyl ester
| Conditions | Yield |
|---|---|
| With chloro-trimethyl-silane In diethyl ether for 2h; -78 deg C to 20 deg C; | 87% |
| Conditions | Yield |
|---|---|
| With methanol; 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione In chloroform at 20℃; for 1h; | 85% |
| Conditions | Yield |
|---|---|
| With [bis(acetoxy)iodo]benzene; sodium bromide at 20℃; for 2h; | 83% |
| With sodium carbonate; N,N'-diiodo-N,N'-1,2-ethanediylbis(p-toluenesulphonamide) at 20℃; for 36h; | 80% |
| Stage #1: methanol; butyraldehyde With tris(pentafluorophenyl)borate for 0.25h; Green chemistry; Stage #2: With tert.-butylhydroperoxide In decane for 24h; Green chemistry; | 72% |
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Specification
The Methyl-n-butyrate with CAS registry number of 623-42-7 is also called Butanoicacid, methyl ester. The IUPAC name is methyl butanoate. Its EINECS registry number is 210-792-1. In addition, the molecular formula is C5H10O2 and the molecular weight is 102.1317. It is a kind of colourless liquid and belongs to the classes of Organics; Analytical Chemistry; Fatty Acid Methyl Esters (GC Standard); Standard Materials for GC; C2 to C5Saturated fatty acids and derivatives; Carbonyl Compounds; Methyl Esters; Alphabetical Listings; Certified Natural ProductsFlavors and Fragrances; Flavors and Fragrances.
Physical properties about this chemical are: (1)ACD/LogP: 1.24; (2)ACD/LogD (pH 5.5): 1.24; (3)ACD/LogD (pH 7.4): 1.24; (4)ACD/BCF (pH 5.5): 5.15; (5)ACD/BCF (pH 7.4): 5.15; (6)ACD/KOC (pH 5.5): 112.56; (7)ACD/KOC (pH 7.4): 112.56; (8)#H bond acceptors: 2 ; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 26.3 Å2; (11)Index of Refraction: 1.387; (12)Molar Refractivity: 26.98 cm3; (13)Molar Volume: 114.5 cm3; (14)Polarizability: 10.69 ×10-24cm3; (15)Surface Tension: 24.8 dyne/cm; (16)Density: 0.891 g/cm3; (17)Flash Point: 11.7 °C; (18)Enthalpy of Vaporization: 34.33 kJ/mol; (19)Boiling Point: 104.2 °C at 760 mmHg; (20)Vapour Pressure: 31.1 mmHg at 25°C.
Preparation of Methyl-n-butyrate: it can be prepared by methanol and butyric acid through esterification reaction in presence of catalyst sulfuric acid. The product often contain free butyric acid and methanol by hydrolysis. In order to refined it, you can use potassium bicarbonate solution to wash it.
Uses of Methyl-n-butyrate: except for resin and paint solvents, it also can be used as raw materials of man-made rum and fruit flavors. In addition, it can react with oxalic acid dimethyl ester to get methyl 3-ethyl-2-oxobutane-1,4-dioate. The yield is about 70%.
When you are using this chemical, please be cautious about it as the following:
It is highly Flammable and harmful by inhalation. In addition, it is irritating to eyes, respiratory system and skin. During using it, you should wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And keep it away from sources of ignition-No smoking.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)CCC
(2)InChI: InChI=1/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3
(3)InChIKey: UUIQMZJEGPQKFD-UHFFFAOYAW
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mammal (species unspecified) | LC50 | inhalation | 20gm/m3 (20000mg/m3) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(5), Pg. 61, 1986. | |
| mouse | LC50 | inhalation | 18gm/m3/2H (18000mg/m3) | "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 81, 1982. | |
| rabbit | LD50 | oral | 3380mg/kg (3380mg/kg) | Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972. | |
| rabbit | LD50 | skin | 3560mg/kg (3560mg/kg) | Toxicology and Applied Pharmacology. Vol. 42, Pg. 417, 1977. | |
| rat | LD50 | oral | > 5gm/kg (5000mg/kg) | Food and Chemical Toxicology. Vol. 20, Pg. 741, 1982. |