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623-42-7

Basic Information
CAS No.: 623-42-7
Name: Butanoicacid, methyl ester
Molecular Structure:
Molecular Structure of 623-42-7 (Butanoicacid, methyl ester)
Formula: C5H10O2
Molecular Weight: 102.13
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: FlammableF, HarmfulXn, IrritantXi
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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    Specifications CAS No.: 623-42-7 Other Names: Methyl Butyrate MF: C5H10O2 EINECS No.: 210-792-1 FEMA No.

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  • Methyl Butyrate

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  • Methyl butyrate

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Consensus Reports

Reported in EPA TSCA Inventory.

Standards and Recommendations

DOT Classification:  3; Label: Flammable Liquid

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%.

Methyl-n-butyrate can react with oxalic acid dimethyl ester to get methyl 3-ethyl-2-oxobutane-1,4-dioate

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.