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| CAS No.: | 2050-60-4 |
|---|---|
| Name: | Dibutyl oxalate |
| Article Data: | 30 |
| Molecular Structure: | |
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|
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| Formula: | C10H18O4 |
| Molecular Weight: | 202.251 |
| Synonyms: | Ethanedioicacid, dibutyl ester (9CI);Oxalic acid, dibutyl ester (6CI,7CI,8CI);Butyloxalate;NSC 8468;di-n-Butyl oxalate; |
| EINECS: | 218-092-8 |
| Density: | 1.008 g/cm3 |
| Melting Point: | -29 °C(lit.) |
| Boiling Point: | 239.5 °C at 760 mmHg |
| Flash Point: | 108.9 °C |
| Solubility: | Practically insoluble in water |
| Appearance: | clear colourless liquid |
| Hazard Symbols: |
 Xn,  Xi
|
| Risk Codes: | 37/38-41-43-20/21 |
| Safety: | 26-36/37/39-23 |
| PSA: | 52.60000 |
| LogP: | 1.67300 |
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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%.
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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