1,4-dibutyl (2S,3S)-2,3-dihydroxybutanedioate

• ChemBase ID: 293814
• Molecular Formular: C12H22O6
• Molecular Mass: 262.29948
• Monoisotopic Mass: 262.14163842
• SMILES: O=C(OCCCC)[C@@H](O)[C@H](O)C(=O)OCCCC
• Canonical SMILES: CCCCOC(=O)[C@H]([C@@H](C(=O)OCCCC)O)O
• InChI: InChI=1S/C12H22O6/c1-3-5-7-17-11(15)9(13)10(14)12(16)18-8-6-4-2/h9-10,13-14H,3-8H2,1-2H3/t9-,10-/m0/s1
• InChIKey: PCYQQSKDZQTOQG-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dibutyl (2S,3S)-2,3-dihydroxybutanedioate
• IUPAC Traditional name: 1,4-dibutyl (2S,3S)-2,3-dihydroxybutanedioate
• Synonyms: (2S,3S)-Dibutyl 2,3-dihydroxysuccinate

Database IDs

• CAS Number: 62563-15-9
• MDL Number: MFCD00068377
• PubChem SID: 180679345
• PubChem CID: 6992610

CALCULATED PROPERTIES

• Acid pKa: 11.1869955
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1107854
• LogD (pH = 7.4): 1.1107154
• Log P: 1.1107862
• Molar Refractivity: 63.4988 cm^3
• Polarizability: 25.718498 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%