The Propanedioic acid,1,3-dibutyl ester is an organic compound with the formula C11H20O4. The IUPAC name of this chemical is dibutyl propanedioate. With the CAS registry number 1190-39-2, it is also named as Butyl malonate. Besides, it should be stored in a closed cool and dry place.
Physical properties about Propanedioic acid,1,3-dibutyl ester are: (1)ACD/LogP: 2.83; (2)ACD/LogD (pH 5.5): 2.83; (3)ACD/LogD (pH 7.4): 2.83; (4)ACD/BCF (pH 5.5): 83.12; (5)ACD/BCF (pH 7.4): 83.12; (6)ACD/KOC (pH 5.5): 823.64; (7)ACD/KOC (pH 7.4): 823.6; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 10; (10)Polar Surface Area: 52.6 Å2; (11)Index of Refraction: 1.434; (12)Molar Refractivity: 56.56 cm3; (13)Molar Volume: 217 cm3; (14)Polarizability: 22.42×10-24cm3; (15)Surface Tension: 32.7 dyne/cm; (16)Density: 0.996 g/cm3; (17)Flash Point: 117.4 °C; (18)Enthalpy of Vaporization: 48.88 kJ/mol; (19)Boiling Point: 251.5 °C at 760 mmHg; (20)Vapour Pressure: 0.0204 mmHg at 25°C.
Preparation: this chemical can be prepared by malononitrile and butan-1-ol. This reaction will need reagent BF3*Et2O. The reaction time is 21 hours by heating. The yield is about 75%.
Uses of Propanedioic acid,1,3-dibutyl ester: it can be used to produce 5-butylthio-3H-1,2-dithiole-3-thione by heating. This reaction is a kind of Cyclization. It will need reagent P2S5, 2-mercaptobenzothiazole and solvent xylene with reaction time of 1.5 hours. The yield is about 32%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCC)CC(=O)OCCCC
(2)InChI: InChI=1/C11H20O4/c1-3-5-7-14-10(12)9-11(13)15-8-6-4-2/h3-9H2,1-2H3
(3)InChIKey: NFKGQHYUYGYHIS-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C11H20O4/c1-3-5-7-14-10(12)9-11(13)15-8-6-4-2/h3-9H2,1-2H3
(5)Std. InChIKey: NFKGQHYUYGYHIS-UHFFFAOYSA-N
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