ethane-1,2-diol; nonanedioic acid

• ChemBase ID: 138387
• Molecular Formular: C11H22O6
• Molecular Mass: 250.28878
• Monoisotopic Mass: 250.14163842
• SMILES: C(CCCC(=O)O)CCCC(=O)O.C(CO)O
• Canonical SMILES: OC(=O)CCCCCCCC(=O)O.OCCO
• InChI: InChI=1S/C9H16O4.C2H6O2/c10-8(11)6-4-2-1-3-5-7-9(12)13;3-1-2-4/h1-7H2,(H,10,11)(H,12,13);3-4H,1-2H2
• InChIKey: HPXYFPBBKMWIFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethane-1,2-diol; nonanedioic acid
• IUPAC Traditional name: azelaic acid; ethylene glycol
• Synonyms: Poly(ethylene azelate); 聚(乙烯壬二酸盐)

Database IDs

• CAS Number: 26760-99-6
• MDL Number: MFCD00284257
• PubChem SID: 162232643; 24869207
• PubChem CID: 16212989

CALCULATED PROPERTIES

• Acid pKa: 4.1478105
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1637566
• LogD (pH = 7.4): -3.6534874
• Log P: 1.8243604
• Molar Refractivity: 46.542 cm^3
• Polarizability: 18.41525 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.183 g/mL at 25 °C(lit.)
• Transition Temperature: Tg -54 °C; Tm 52 °C (DSC at peak)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Mol. Weight: average Mn ~29,000; average Mw ~55,500
• Linear Formula: [OCH2CH2O2C(CH2)7CO]n