1,3-dioctyl propanedioate

• ChemBase ID: 79774
• Molecular Formular: C19H36O4
• Molecular Mass: 328.48674
• Monoisotopic Mass: 328.26135963
• SMILES: O=C(CC(=O)OCCCCCCCC)OCCCCCCCC
• Canonical SMILES: CCCCCCCCOC(=O)CC(=O)OCCCCCCCC
• InChI: InChI=1S/C19H36O4/c1-3-5-7-9-11-13-15-22-18(20)17-19(21)23-16-14-12-10-8-6-4-2/h3-17H2,1-2H3
• InChIKey: DTVMXQFQTCJMOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioctyl propanedioate
• IUPAC Traditional name: 1,3-dioctyl propanedioate
• Synonyms: Dioctyl malonate; DI-n-OCTYL MALONATE

Database IDs

• CAS Number: 16958-88-6
• MDL Number: MFCD00048936
• PubChem SID: 162044537
• PubChem CID: 85652

CALCULATED PROPERTIES

• Acid pKa: 12.35942
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.1634655
• LogD (pH = 7.4): 6.0563126
• Log P: 6.165018
• Molar Refractivity: 93.0812 cm^3
• Polarizability: 37.252064 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant

DETAILS

MP Biomedicals - 05203285

MP Biomedicals Rare Chemical collection