bis(propan-2-yloxy)cyclobut-3-ene-1,2-dione

• ChemBase ID: 64313
• Molecular Formular: C10H14O4
• Molecular Mass: 198.21576
• Monoisotopic Mass: 198.08920893
• SMILES: C1(=C(C(=O)C1=O)OC(C)C)OC(C)C
• Canonical SMILES: CC(OC1=C(C(=O)C1=O)OC(C)C)C
• InChI: InChI=1S/C10H14O4/c1-5(2)13-9-7(11)8(12)10(9)14-6(3)4/h5-6H,1-4H3
• InChIKey: KCZPGGVPQXQGEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(propan-2-yloxy)cyclobut-3-ene-1,2-dione
• IUPAC Traditional name: diisopropoxycyclobut-3-ene-1,2-dione
• Synonyms: 3,4-Diisopropoxy-3-cyclobutene-1,2-dione

Database IDs

• CAS Number: 61699-62-5
• MDL Number: MFCD00075125
• PubChem SID: 162030052
• PubChem CID: 182314

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.536382
• LogD (pH = 7.4): 1.536382
• Log P: 1.536382
• Molar Refractivity: 52.6324 cm^3
• Polarizability: 19.761414 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 99%