3,4-dibutoxycyclobutane-1,2-dione

• ChemBase ID: 151164
• Molecular Formular: C12H20O4
• Molecular Mass: 228.2848
• Monoisotopic Mass: 228.13615912
• SMILES: CCCCOC1C(=O)C(=O)C1OCCCC
• Canonical SMILES: CCCCOC1C(=O)C(=O)C1OCCCC
• InChI: InChI=1S/C12H20O4/c1-3-5-7-15-11-9(13)10(14)12(11)16-8-6-4-2/h11-12H,3-8H2,1-2H3
• InChIKey: ACLFBEBBBSCFRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dibutoxycyclobutane-1,2-dione
• IUPAC Traditional name: 3,4-dibutoxycyclobutane-1,2-dione
• Synonyms: Dibutyl squarate; 3,4-Dibutoxy-3-cyclobutene-1,2-dione; 方酸二正丁酯; 3,4-二丁氧基-3-环丁烯-1,2-二酮

Database IDs

• CAS Number: 2892-62-8
• MDL Number: MFCD00037150
• PubChem SID: 162245321; 24860681
• PubChem CID: 52953971

CALCULATED PROPERTIES

• Acid pKa: 11.674183
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9474418
• LogD (pH = 7.4): 2.947419
• Log P: 2.947442
• Molar Refractivity: 59.7164 cm^3
• Polarizability: 23.66967 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 139 °C/0.5 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.047 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.494(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36/37/38-42/43
• Safety Statements: 26-27-36/37/39-45
• 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: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: [CH3(CH2)3O]2C4(=O)2

DETAILS

Sigma Aldrich - 339792

Packaging
5, 25 g in glass bottle