1,3-BUTANEDIOL DIACETATE

The 1,3-Butanediol,1,3-diacetate, with the CAS registry number 1117-31-3, is also known as 1,3-Diacetoxybutane. Its EINECS number is 214-244-2. This chemical's molecular formula is C₈H₁₄O₄ and molecular weight is 174.19. What's more, its systematic name is Butane-1,3-diyl diacetate.

Physical properties of 1,3-Butanediol,1,3-diacetate are: (1)ACD/LogP: 0.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.71; (4)ACD/LogD (pH 7.4): 0.71; (5)ACD/BCF (pH 5.5): 2.04; (6)ACD/BCF (pH 7.4): 2.04; (7)ACD/KOC (pH 5.5): 57.95; (8)ACD/KOC (pH 7.4): 57.95; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.421; (14)Molar Refractivity: 42.62 cm³; (15)Molar Volume: 167.9 cm³; (16)Polarizability: 16.89×10^-24 cm³; (17)Surface Tension: 31.3 dyne/cm; (18)Density: 1.037 g/cm³; (19)Flash Point: 102.6 °C; (20)Enthalpy of Vaporization: 46.54 kJ/mol; (21)Boiling Point: 228.8 °C at 760 mmHg; (22)Vapour Pressure: 0.0722 mmHg at 25 °C.

Preparation: this chemical can be prepared by Acetic acid anhydride and Butane-1,3-diol. This reaction will need reagent Sodium acetate.

Uses of 1,3-Butanediol,1,3-diacetate: it can be used to produce 3-Hydroxy-1-methylpropyl acetate and Butane-1,3-diol at the ambient temperature. It will need solvents Methanol and CHCl₃ with the reaction time of 120 hours. This reaction will also need catalyst 1,3-Disubstituted tetraalkyldistannoxane (X = Y = Cl). The yield is about 26%.

When you are using this chemical, please be cautious about it as the following:
When using it, you need avoid contacting with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCC(OC(=O)C)C)C
(2)InChI: InChI=1/C8H14O4/c1-6(12-8(3)10)4-5-11-7(2)9/h6H,4-5H2,1-3H3
(3)InChIKey: MPAGVACEWQNVQO-UHFFFAOYAJ