1,6-dioctyl hexanedioate

• ChemBase ID: 123429
• Molecular Formular: C22H42O4
• Molecular Mass: 370.56648
• Monoisotopic Mass: 370.30830982
• SMILES: C(=O)(OCCCCCCCC)CCCCC(=O)OCCCCCCCC
• Canonical SMILES: CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC
• InChI: InChI=1S/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3
• InChIKey: NEHDRDVHPTWWFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dioctyl hexanedioate
• IUPAC Traditional name: dioctyl adipate
• Synonyms: dioctyl adipate

Database IDs

• CAS Number: 123-79-5
• PubChem SID: 162217782
• PubChem CID: 31271
• Chemspider ID: 29011
• Unique Ingredient Identifier: MBY1SL921L
• Wikipedia Title: Dioctyl_adipate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.9867897
• LogD (pH = 7.4): 6.9867897
• Log P: 6.9867897
• Molar Refractivity: 106.8324 cm^3
• Polarizability: 42.776466 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -67.8 °C
• Boiling Point: 214 °C (at 0.67 kPa)
• Density: 0.92 g/mL