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Dibutyl oxalate

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Name

Dibutyl oxalate

EINECS 218-092-8
CAS No. 2050-60-4 Density 1.008 g/cm3
PSA 52.60000 LogP 1.67300
Solubility Practically insoluble in water Melting Point -29 °C(lit.)
Formula C10H18O4 Boiling Point 239.5 °C at 760 mmHg
Molecular Weight 202.251 Flash Point 108.9 °C
Transport Information N/A Appearance clear colourless liquid
Safety 26-36/37/39-23 Risk Codes 37/38-41-43-20/21
Molecular Structure Molecular Structure of 2050-60-4 (Dibutyl oxalate) Hazard Symbols HarmfulXn, IrritantXi
Synonyms

Ethanedioicacid, dibutyl ester (9CI);Oxalic acid, dibutyl ester (6CI,7CI,8CI);Butyloxalate;NSC 8468;di-n-Butyl oxalate;

Article Data 30

Dibutyl oxalate Specification

The Dibutyl oxalate with cas registry number of 2050-60-4, belongs to the following product categories: (1)Pharmaceutical Intermediates; (2)C10 to C11; (3)Carbonyl Compounds; (4)Esters. It has the systematic name of dibutyl ethanedioate. And its IUPAC name is dibutyl oxalate.

Physical properties about this chemical are: (1)ACD/LogP: 2.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.85; (4)ACD/LogD (pH 7.4): 2.85; (5)ACD/BCF (pH 5.5): 86.56; (6)ACD/BCF (pH 7.4): 86.56; (7)ACD/KOC (pH 5.5): 847.91; (8)ACD/KOC (pH 7.4): 847.91; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.431; (14)Molar Refractivity: 51.92 cm3; (15)Molar Volume: 200.5 cm3; (16)Polarizability: 20.58×10-24cm3; (17)Surface Tension: 32.6 dyne/cm; (18)Enthalpy of Vaporization: 47.64 kJ/mol; (19)Vapour Pressure: 0.04 mmHg at 25°C.

Uses of Dibutyl oxalate: it can be used to produce 3-butyl-3H-indolo[3,2,1-de][1,5]naphthyridine-5,6-dione. The reaction time is 12 hour(s) with reaction temperature of 175 ℃. The yield is about 20%.

When you are using this chemical, please be cautious about it as the following:
The Dibutyl oxalate irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
Besides this, Dibutyl oxalate is harmful by inhalation and in contact with skin and it may cause sensitization by skin contact.. So do not breathe vapour.

You can still convert the following datas into molecular structure: 
(1)SMILES: O=C(OCCCC)C(=O)OCCCC;
(2)InChI: InChI=1/C10H18O4/c1-3-5-7-13-9(11)10(12)14-8-6-4-2/h3-8H2,1-2H3;
(3)InChIKey: JKRZOJADNVOXPM-UHFFFAOYAQ;
(4)Std. InChI: InChI=1S/C10H18O4/c1-3-5-7-13-9(11)10(12)14-8-6-4-2/h3-8H2,1-2H3;
(5)Std. InChIKey: JKRZOJADNVOXPM-UHFFFAOYSA-N

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