3,4-bis(propan-2-yloxy)cyclobutane-1,2-dione

• ChemBase ID: 139968
• Molecular Formular: C10H16O4
• Molecular Mass: 200.23164
• Monoisotopic Mass: 200.10485899
• SMILES: CC(C)OC1C(=O)C(=O)C1OC(C)C
• Canonical SMILES: CC(OC1C(=O)C(=O)C1OC(C)C)C
• InChI: InChI=1S/C10H16O4/c1-5(2)13-9-7(11)8(12)10(9)14-6(3)4/h5-6,9-10H,1-4H3
• InChIKey: RFCBDMYBCUIFHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-bis(propan-2-yloxy)cyclobutane-1,2-dione
• IUPAC Traditional name: 3,4-diisopropoxycyclobutane-1,2-dione
• Synonyms: Diisopropyl squarate; 3,4-Diisopropoxy-3-cyclobutene-1,2-dione; 方酸二异丙酯; 3,4-二异丙氧基-3-环丁烯-1,2-二酮

Database IDs

• CAS Number: 61699-62-5
• MDL Number: MFCD00075125
• PubChem SID: 24860527; 162234214
• PubChem CID: 52953962

CALCULATED PROPERTIES

• Acid pKa: 11.651356
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8464097
• LogD (pH = 7.4): 1.8463856
• Log P: 1.84641
• Molar Refractivity: 50.304 cm^3
• Polarizability: 20.010502 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-45 °C(lit.)
• Boiling Point: 110 °C/0.04 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36/37/38-42/43
• Safety Statements: 7-26-28-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: [(CH3)2CHO]2C4(=O)2

DETAILS

Sigma Aldrich - 338230

Packaging
5 g in glass bottle