ethane-1,2-diol; hexanedioic acid

• ChemBase ID: 295320
• Molecular Formular: C8H16O6
• Molecular Mass: 208.20904
• Monoisotopic Mass: 208.09468823
• SMILES: C(CCC(=O)O)CC(=O)O.C(CO)O
• Canonical SMILES: OC(=O)CCCCC(=O)O.OCCO
• InChI: InChI=1S/C6H10O4.C2H6O2/c7-5(8)3-1-2-4-6(9)10;3-1-2-4/h1-4H2,(H,7,8)(H,9,10);3-4H,1-2H2
• InChIKey: FZWBABZIGXEXES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethane-1,2-diol; hexanedioic acid
• IUPAC Traditional name: adipic acid; ethylene glycol
• Synonyms: Polyethylene glycol adipate for glc; 聚(乙二醇己二酸酯); 用于 glc 色谱

Database IDs

• CAS Number: 24938-37-2
• MDL Number: MFCD00147998
• PubChem SID: 180680851
• PubChem CID: 6454865

CALCULATED PROPERTIES

• Acid pKa: 3.9174685
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9542978
• LogD (pH = 7.4): -5.3871665
• Log P: 0.49065435
• Molar Refractivity: 32.739 cm^3
• Polarizability: 12.971139 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 是