1,1,3,3-tetramethoxycyclobutane

• ChemBase ID: 137700
• Molecular Formular: C8H16O4
• Molecular Mass: 176.21024
• Monoisotopic Mass: 176.10485899
• SMILES: COC1(CC(C1)(OC)OC)OC
• Canonical SMILES: COC1(OC)CC(C1)(OC)OC
• InChI: InChI=1S/C8H16O4/c1-9-7(10-2)5-8(6-7,11-3)12-4/h5-6H2,1-4H3
• InChIKey: JZVULSQIDDDMGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,3,3-tetramethoxycyclobutane
• IUPAC Traditional name: 1,1,3,3-tetramethoxycyclobutane
• Synonyms: 1,3-Cyclobutanedione bis(dimethyl acetal); 1,1,3,3-Tetramethoxycyclobutane; 1,3-环丁二酮双(二甲缩醛); 1,1,3,3-四甲氧基环丁烷

Database IDs

• CAS Number: 152897-19-3
• MDL Number: MFCD00192488
• PubChem SID: 24864795; 162231962
• PubChem CID: 4560341

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1742339
• LogD (pH = 7.4): 1.1742339
• Log P: 1.1742339
• Molar Refractivity: 42.768 cm^3
• Polarizability: 17.57197 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 49 °C/0.75 mmHg(lit.)
• Flash Point: 37 °C; 98.6 °F
• Density: 1.032 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.425; n20/D 1.425(lit.)

Safety Information

• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: ≥98.5% (GC); 99%
• Grade: puriss.
• Linear Formula: C4H4(OCH3)4