3,4-Diisopropoxy-3-cyclobutene-1,2-dione

The IUPAC name of 3,4-Diisopropoxy-3-cyclobutene-1,2-dione is 3,4-di(propan-2-yloxy)cyclobut-3-ene-1,2-dione. With the CAS registry number 61699-62-5, it is also named as 1,2-Diisopropoxycyclobutene-3,4-dione. The product's categories are Cyclobutanes & Cyclobutenes; Simple 4-Membered Ring Compounds. Besides, it is beige powder, which should be stored in sealed containers in a cool, dry place. In addition, its molecular formula is C₁₀H₁₄O₄ and molecular weight is 198.22.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.54; (4)ACD/LogD (pH 7.4): 0.54; (5)ACD/BCF (pH 5.5): 1.52; (6)ACD/BCF (pH 7.4): 1.52; (7)ACD/KOC (pH 5.5): 47.07; (8)ACD/KOC (pH 7.4): 47.07; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.472; (14)Molar Refractivity: 49.42 cm³; (15)Molar Volume: 176.3 cm³; (16)Polarizability: 19.59×10^-24cm³; (17)Surface Tension: 34.7 dyne/cm; (18)Density: 1.12 g/cm³; (19)Flash Point: 138.2 °C; (20)Enthalpy of Vaporization: 61.38 kJ/mol; (21)Boiling Point: 367.3 °C at 760 mmHg; (22)Vapour Pressure: 1.38E-05 mmHg at 25 °C.

Preparation of 3,4-Diisopropoxy-3-cyclobutene-1,2-dione: this chemical can be prepared by propan-2-ol and dihydroxy-cyclobutenedione.



This reaction needs benzene by heating for 72 hours. The yield is 86 %.

Uses of 3,4-Diisopropoxy-3-cyclobutene-1,2-dione: it can react with thiophen-2-yl-lithium to get 4-hydroxy-2,3-diisopropoxy-4-thiophen-2-yl-cyclobut-2-enone.



This reaction needs tetrahydrofuran at temperature of 78 °C for 30 min. The yield is 98 %.

When you are using this chemical, please be cautious about it as the following: it irritates to eyes, respiratory system and skin. It also may cause sensitization by inhalation and skin contact. Please keep container tightly closed. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection. After contact with skin, please wash immediately with plenty of soap-suds.

People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: CC(C)OC1=C(C(=O)C1=O)OC(C)C
(2)InChI: InChI=1S/C10H14O4/c1-5(2)13-9-7(11)8(12)10(9)14-6(3)4/h5-6H,1-4H3
(3)InChIKey: KCZPGGVPQXQGEJ-UHFFFAOYSA-N