dibutyl (13C2)oxalate

• ChemBase ID: 175898
• Molecular Formular: C10H18O4
• Molecular Mass: 204.23282968
• Monoisotopic Mass: 204.12721873
• SMILES: O([13C](=O)[13C](=O)OCCCC)CCCC
• Canonical SMILES: CCCCO[13C](=O)[13C](=O)OCCCC
• InChI: InChI=1S/C10H18O4/c1-3-5-7-13-9(11)10(12)14-8-6-4-2/h3-8H2,1-2H3/i9+1,10+1
• InChIKey: JKRZOJADNVOXPM-OJJJIBSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibutyl (^1^3C₂)oxalate
• IUPAC Traditional name: dibutyl (^1^3C₂)oxalate
• Synonyms: Dibutyl Oxalate-13C2; NSC 8468-13C2; di-n-Butyl Oxalate-13C2; Oxalic Acid-13C2 Dibutyl Ester; Ethanedioic Acid--13C2 1,2-Dibutyl Ester; Ethanedioic Acid-13C2 Dibutyl Ester; Oxalic Acid-13C2 Dibutyl Ester; Butyl Oxalate-13C2

Database IDs

• PubChem SID: 164231808
• PubChem CID: 71751333

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1425014
• LogD (pH = 7.4): 3.1425014
• Log P: 3.1425014
• Molar Refractivity: 51.724 cm^3
• Polarizability: 20.722631 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Butanol; Dichloromethane; Ehtyl Acetate; Methanol
• Apperance: Colorless Oil

Safety Information

• Storage Condition: Refrigerator