1,1-dimethyl cyclobutane-1,1-dicarboxylate

• ChemBase ID: 90100
• Molecular Formular: C8H12O4
• Molecular Mass: 172.17848
• Monoisotopic Mass: 172.07355886
• SMILES: O=C(C1(CCC1)C(=O)OC)OC
• Canonical SMILES: COC(=O)C1(CCC1)C(=O)OC
• InChI: InChI=1S/C8H12O4/c1-11-6(9)8(4-3-5-8)7(10)12-2/h3-5H2,1-2H3
• InChIKey: KIFHUHBBUBVJNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dimethyl cyclobutane-1,1-dicarboxylate
• IUPAC Traditional name: 1,1-dimethyl cyclobutane-1,1-dicarboxylate
• Synonyms: 1,1-Cyclobutanedicarboxylic acid dimethyl ester; Dimethyl 1,1-cyclobutanedicarboxylate; Dimethyl cyclobutane-1,1-dicarboxylate; 1,1-环丁基二甲酸二甲酯

Database IDs

• CAS Number: 10224-72-3
• EC Number: 000-000-0
• MDL Number: MFCD00082719
• Beilstein Number: 2364241
• PubChem SID: 162076955
• PubChem CID: 7021469

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0405142
• LogD (pH = 7.4): 1.0405142
• Log P: 1.0405142
• Molar Refractivity: 40.4003 cm^3
• Polarizability: 16.363478 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 122°C/55mm
• Density: 1.118
• Refractive Index: 1.4420

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 97%